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PUBCHEM-ZINC06417214

 MMsINC code: MMs03718304
Type: Neutral
Formula: C25H29NO3
SMILES:   O(C)c1cc2CCC3C4C(CCC3c2cc1)(C)C(O)N(Cc1ccccc1)C4=O
InChI:   InChI=1/C25H29NO3/c1-25-13-12-20-19-11-9-18(29-2)14-17(19)8-10-21(20)22(25)23(27)26(24(25)28)15-16-6-4-3-5-7-16/h3-7,9,11,14,20-22,24,28H,8,10,12-13,15H2,1-2H3/t20-,21+,22-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.511 g/mol  logS: -5.30909  SlogP: 4.38467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932024  Sterimol/B1: 2.08017  Sterimol/B2: 3.12134  Sterimol/B3: 5.95433
  Sterimol/B4: 6.55443  Sterimol/L: 19.4045 
 
 Surface and Volume Properties
  Accessible surface: 637.681  Positive charged surface: 433.744  Negative charged surface: 203.938  Volume: 391.875
  Hydrophobic surface: 556.219  Hydrophilic surface: 81.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.