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PUBCHEM-ZINC06468608

 MMsINC code: MMs03750232
Type: Neutral
Formula: C18H28O3
SMILES:   OC1C2(C(C3C(C4C(CC3)CCCC4)C1=O)C(O)CC2)C
InChI:   InChI=1/C18H28O3/c1-18-9-8-13(19)15(18)12-7-6-10-4-2-3-5-11(10)14(12)16(20)17(18)21/h10-15,17,19,21H,2-9H2,1H3/t10-,11-,12+,13-,14-,15-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -4.26038  SlogP: 2.5398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207412  Sterimol/B1: 3.00434  Sterimol/B2: 3.205  Sterimol/B3: 3.87518
  Sterimol/B4: 6.23422  Sterimol/L: 11.9152 
 
 Surface and Volume Properties
  Accessible surface: 470.283  Positive charged surface: 377.73  Negative charged surface: 92.5535  Volume: 291
  Hydrophobic surface: 370.244  Hydrophilic surface: 100.039
 
 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.