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PUBCHEM-ZINC06761588

 MMsINC code: MMs03854920
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1CC2=CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)C)C
InChI:   InChI=1/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h5,16-19,21H,6-12H2,1-4H3/t16-,17+,18-,19+,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -3.70896  SlogP: 4.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198803  Sterimol/B1: 2.11717  Sterimol/B2: 3.76488  Sterimol/B3: 5.09202
  Sterimol/B4: 6.80028  Sterimol/L: 14.7747 
 
 Surface and Volume Properties
  Accessible surface: 549.68  Positive charged surface: 377.183  Negative charged surface: 172.497  Volume: 363.75
  Hydrophobic surface: 439.807  Hydrophilic surface: 109.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.