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CHEMDIV-ZINC04529777

 MMsINC code: MMs00936659
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC=C(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/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18+,20+,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -5.70379  SlogP: 5.0062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199899  Sterimol/B1: 2.22145  Sterimol/B2: 2.44143  Sterimol/B3: 6.23877
  Sterimol/B4: 7.5066  Sterimol/L: 14.4507 
 
 Surface and Volume Properties
  Accessible surface: 577.148  Positive charged surface: 393.595  Negative charged surface: 183.554  Volume: 365.375
  Hydrophobic surface: 467.321  Hydrophilic surface: 109.827
 
 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.