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SIAL-ZINC04544051

 MMsINC code: MMs03921698
Type: Neutral
Formula: C23H34O4
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H34O4/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/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,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)=131.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -4.46464  SlogP: 3.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180082  Sterimol/B1: 2.01092  Sterimol/B2: 3.63717  Sterimol/B3: 5.15555
  Sterimol/B4: 6.85521  Sterimol/L: 16.7172 
 
 Surface and Volume Properties
  Accessible surface: 557.068  Positive charged surface: 391.44  Negative charged surface: 165.628  Volume: 368.875
  Hydrophobic surface: 382.635  Hydrophilic surface: 174.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.