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AURORAFEINCHEMIE-ZINC04352861

 MMsINC code: MMs00469560
Type: Neutral
Formula: C32H35NO9
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(OC(CNC(C)(C)C)CO
Cc1ccccc1)=O
InChI:   InChI=1/C32H35NO9/c1-32(2,3)33-19-25(21-39-20-22-13-7-4-8-14-22)40-31(38)27(42-30(37)24-17-11-6-12-18-24)26(28(34)35)41-29(36)23-15-9-5-10-16-23/h4-18,25-27,33H,19-21H2,1-3H3,(H,34,35)/t25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.63 g/mol  logS: -7.0058  SlogP: 4.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224664  Sterimol/B1: 2.28315  Sterimol/B2: 3.27388  Sterimol/B3: 9.08832
  Sterimol/B4: 13.0789  Sterimol/L: 19.1797 
 
 Surface and Volume Properties
  Accessible surface: 940.011  Positive charged surface: 544.209  Negative charged surface: 395.802  Volume: 552.75
  Hydrophobic surface: 754.233  Hydrophilic surface: 185.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.