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NCID-ZINC00392634

 MMsINC code: MMs02214809
Type: Neutral
Formula: C9H14O2
SMILES:   O1CCOC1C1CCC=CC1
InChI:   InChI=1/C9H14O2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2,8-9H,3-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -0.91544  SlogP: 1.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924828  Sterimol/B1: 2.34755  Sterimol/B2: 2.63419  Sterimol/B3: 3.24624
  Sterimol/B4: 4.87105  Sterimol/L: 11.047 
 
 Surface and Volume Properties
  Accessible surface: 352.654  Positive charged surface: 285.218  Negative charged surface: 67.4356  Volume: 162
  Hydrophobic surface: 304.507  Hydrophilic surface: 48.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.