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NCID-ZINC02037297

 MMsINC code: MMs02378958
Type: Neutral
Formula: C7H12O2
SMILES:   O=C1CCCCC1CO
InChI:   InChI=1/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h6,8H,1-5H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.42535  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154637  Sterimol/B1: 2.64082  Sterimol/B2: 2.70302  Sterimol/B3: 3.17415
  Sterimol/B4: 4.88561  Sterimol/L: 9.87216 
 
 Surface and Volume Properties
  Accessible surface: 308.525  Positive charged surface: 234.02  Negative charged surface: 74.5052  Volume: 131.75
  Hydrophobic surface: 226.909  Hydrophilic surface: 81.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.