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NCID-ZINC04722560

 MMsINC code: MMs02397672
Type: Neutral
Formula: C17H30O3
SMILES:   O1C2C1CCC2CCCCCCCCCCC(OC)=O
InChI:   InChI=1/C17H30O3/c1-19-16(18)11-9-7-5-3-2-4-6-8-10-14-12-13-15-17(14)20-15/h14-15,17H,2-13H2,1H3/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.424 g/mol  logS: -4.8109  SlogP: 4.2378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172081  Sterimol/B1: 2.69533  Sterimol/B2: 3.27047  Sterimol/B3: 3.27071
  Sterimol/B4: 3.52491  Sterimol/L: 23.3397 
 
 Surface and Volume Properties
  Accessible surface: 630.87  Positive charged surface: 497.183  Negative charged surface: 133.686  Volume: 312
  Hydrophobic surface: 565.039  Hydrophilic surface: 65.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.