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SIAL-ZINC04532934

 MMsINC code: MMs03918499
Type: Neutral
Formula: C23H38O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC(O)(C)C
InChI:   InChI=1/C23H38O3/c1-20(2,25)14-23(26)12-9-19-17-6-5-15-13-16(24)7-10-21(15,3)18(17)8-11-22(19,23)4/h5,16-19,24-26H,6-14H2,1-4H3/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)=186.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.554 g/mol  logS: -4.27038  SlogP: 4.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125495  Sterimol/B1: 2.73528  Sterimol/B2: 3.29779  Sterimol/B3: 5.16481
  Sterimol/B4: 5.60589  Sterimol/L: 16.6616 
 
 Surface and Volume Properties
  Accessible surface: 572.328  Positive charged surface: 421.638  Negative charged surface: 150.69  Volume: 374.75
  Hydrophobic surface: 398.032  Hydrophilic surface: 174.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.