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NCID-ZINC05957006

 MMsINC code: MMs02513673
Type: Neutral
Formula: C29H30N2O7
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(Cc1ccccc1)C(OC)=O)CNC(OCc1ccccc1)
=O
InChI:   InChI=1/C29H30N2O7/c1-36-27(33)24(17-21-11-5-2-6-12-21)26(32)31-25(28(34)37-19-22-13-7-3-8-14-22)18-30-29(35)38-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,30,35)(H,31,32)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.566 g/mol  logS: -5.95049  SlogP: 3.70567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588219  Sterimol/B1: 2.54828  Sterimol/B2: 4.85123  Sterimol/B3: 8.63703
  Sterimol/B4: 9.00961  Sterimol/L: 19.0042 
 
 Surface and Volume Properties
  Accessible surface: 875.339  Positive charged surface: 539.673  Negative charged surface: 335.666  Volume: 495.25
  Hydrophobic surface: 748.333  Hydrophilic surface: 127.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.