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PUBCHEM-ZINC00689891

 MMsINC code: MMs02728237
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)C)C1CC2=CCC3C(CCC4(C3=CCC4C(=O)C)C)C2(CC1)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/h5,8,17-19,21H,6-7,9-13H2,1-4H3/t17-,18+,19+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -4.43719  SlogP: 5.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164266  Sterimol/B1: 2.54823  Sterimol/B2: 4.48088  Sterimol/B3: 4.80904
  Sterimol/B4: 6.18419  Sterimol/L: 15.856 
 
 Surface and Volume Properties
  Accessible surface: 588.118  Positive charged surface: 398.52  Negative charged surface: 189.597  Volume: 366.375
  Hydrophobic surface: 476.013  Hydrophilic surface: 112.105
 
 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.