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NCID-ZINC05351867

 MMsINC code: MMs02454109
Type: Neutral
Formula: C23H32O4
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C
InChI:   InChI=1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11-12,16-19,24,26H,3-10,13H2,1-2H3/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)=134.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.06225  SlogP: 3.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161281  Sterimol/B1: 2.1049  Sterimol/B2: 3.21651  Sterimol/B3: 5.34999
  Sterimol/B4: 6.43749  Sterimol/L: 16.0528 
 
 Surface and Volume Properties
  Accessible surface: 561.164  Positive charged surface: 389.52  Negative charged surface: 171.645  Volume: 363.625
  Hydrophobic surface: 357.747  Hydrophilic surface: 203.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.