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AURORAFEINCHEMIE-ZINC04352855

 MMsINC code: MMs00469554
Type: Neutral
Formula: C31H33NO9
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(OC(CNC(C)C)COCc1
ccccc1)=O
InChI:   InChI=1/C31H33NO9/c1-21(2)32-18-25(20-38-19-22-12-6-3-7-13-22)39-31(37)27(41-30(36)24-16-10-5-11-17-24)26(28(33)34)40-29(35)23-14-8-4-9-15-23/h3-17,21,25-27,32H,18-20H2,1-2H3,(H,33,34)/t25-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.603 g/mol  logS: -6.67859  SlogP: 3.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266927  Sterimol/B1: 2.10087  Sterimol/B2: 3.22375  Sterimol/B3: 9.16631
  Sterimol/B4: 13.1055  Sterimol/L: 19.6017 
 
 Surface and Volume Properties
  Accessible surface: 940.286  Positive charged surface: 551.054  Negative charged surface: 389.232  Volume: 533.375
  Hydrophobic surface: 768.518  Hydrophilic surface: 171.768
 
 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.