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NCID-ZINC05339514

 MMsINC code: MMs02452501
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5-6,17,19-21H,7-13H2,1-4H3/t17-,19-,20-,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -5.07689  SlogP: 5.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103751  Sterimol/B1: 2.56934  Sterimol/B2: 3.57045  Sterimol/B3: 4.89848
  Sterimol/B4: 6.14469  Sterimol/L: 17.9696 
 
 Surface and Volume Properties
  Accessible surface: 596.565  Positive charged surface: 404.548  Negative charged surface: 192.017  Volume: 362.25
  Hydrophobic surface: 506.093  Hydrophilic surface: 90.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.