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NCID-ZINC05835750

 MMsINC code: MMs02504590
Type: Neutral
Formula: C30H31NO7
SMILES:   O1C(C(N(C(C(C(O)C)C(OCc2ccccc2)=O)CC(OC)=O)C1=O)c1ccccc1)c1c
cccc1
InChI:   InChI=1/C30H31NO7/c1-20(32)26(29(34)37-19-21-12-6-3-7-13-21)24(18-25(33)36-2)31-27(22-14-8-4-9-15-22)28(38-30(31)35)23-16-10-5-11-17-23/h3-17,20,24,26-28,32H,18-19H2,1-2H3/t20-,24-,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=327.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.578 g/mol  logS: -5.76589  SlogP: 5.0507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247414  Sterimol/B1: 2.18459  Sterimol/B2: 4.04374  Sterimol/B3: 5.65997
  Sterimol/B4: 11.5585  Sterimol/L: 17.075 
 
 Surface and Volume Properties
  Accessible surface: 740.365  Positive charged surface: 477.642  Negative charged surface: 262.723  Volume: 485.25
  Hydrophobic surface: 628.902  Hydrophilic surface: 111.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.