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SIAL-ZINC00625494

 MMsINC code: MMs03913205
Type: Neutral
Formula: C23H32O5
SMILES:   O1CC(=CC1=O)C1CC=C2C3C(CCC12C)C1(CCC(O)CC1(O)CC3)CO
InChI:   InChI=1/C23H32O5/c1-21-7-6-19-16(18(21)3-2-17(21)14-10-20(26)28-12-14)5-9-23(27)11-15(25)4-8-22(19,23)13-24/h3,10,15-17,19,24-25,27H,2,4-9,11-13H2,1H3/t15-,16+,17-,19+,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -3.83955  SlogP: 2.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206633  Sterimol/B1: 2.75054  Sterimol/B2: 3.22868  Sterimol/B3: 5.6941
  Sterimol/B4: 6.69508  Sterimol/L: 15.4627 
 
 Surface and Volume Properties
  Accessible surface: 574.717  Positive charged surface: 407.502  Negative charged surface: 167.215  Volume: 368.625
  Hydrophobic surface: 347.071  Hydrophilic surface: 227.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.