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NCID-ZINC01632483

 MMsINC code: MMs02277018
Type: Neutral
Formula: C15H20O3
SMILES:   OC1(CCCCC1c1ccccc1)CC(OC)=O
InChI:   InChI=1/C15H20O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.65139  SlogP: 2.6384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190516  Sterimol/B1: 2.33929  Sterimol/B2: 3.73817  Sterimol/B3: 3.91794
  Sterimol/B4: 8.03124  Sterimol/L: 12.2506 
 
 Surface and Volume Properties
  Accessible surface: 472.334  Positive charged surface: 347.438  Negative charged surface: 124.896  Volume: 251
  Hydrophobic surface: 426.949  Hydrophilic surface: 45.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.