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PUBCHEM-ZINC06268752

 MMsINC code: MMs03649579
Type: Neutral
Formula: C18H28O3
SMILES:   O1C2CCC3C4CCC(O)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C18H28O3/c1-17-9-7-13-11(12(17)4-5-14(17)19)3-6-15-18(13,2)10-8-16(20)21-15/h11-15,19H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -3.09793  SlogP: 3.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164351  Sterimol/B1: 2.02713  Sterimol/B2: 3.98454  Sterimol/B3: 4.66884
  Sterimol/B4: 5.11252  Sterimol/L: 14.4095 
 
 Surface and Volume Properties
  Accessible surface: 481.234  Positive charged surface: 349.901  Negative charged surface: 131.334  Volume: 292.625
  Hydrophobic surface: 350.255  Hydrophilic surface: 130.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.