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NCID-ZINC05539129

 MMsINC code: MMs02471123
Type: Neutral
Formula: C37H39NO6
SMILES:   O=C1NC(=O)CC(C1)C(OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)COCc1
ccccc1
InChI:   InChI=1/C37H39NO6/c39-34-21-32(22-35(40)38-34)36(43-25-30-17-9-3-10-18-30)37(44-26-31-19-11-4-12-20-31)33(42-24-29-15-7-2-8-16-29)27-41-23-28-13-5-1-6-14-28/h1-20,32-33,36-37H,21-27H2,(H,38,39,40)/t33-,36-,37+/m1/s1

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Potential Energy
Epot(MMFF94)=149.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.72 g/mol  logS: -7.78159  SlogP: 7.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313519  Sterimol/B1: 3.49772  Sterimol/B2: 8.64093  Sterimol/B3: 9.3542
  Sterimol/B4: 9.42452  Sterimol/L: 18.3507 
 
 Surface and Volume Properties
  Accessible surface: 948.634  Positive charged surface: 512.21  Negative charged surface: 436.424  Volume: 593.5
  Hydrophobic surface: 801.945  Hydrophilic surface: 146.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.