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NCID-ZINC00392633

 MMsINC code: MMs02214808
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4469 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: 0.112875  Sterimol/B1: 2.81043  Sterimol/B2: 3.01078  Sterimol/B3: 3.19547
  Sterimol/B4: 4.88279  Sterimol/L: 10.9661 
 
 Surface and Volume Properties
  Accessible surface: 348.494  Positive charged surface: 281.278  Negative charged surface: 67.216  Volume: 161.25
  Hydrophobic surface: 299.811  Hydrophilic surface: 48.683
 
 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.