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NCID-ZINC00393754

 MMsINC code: MMs02215007
Type: Neutral
Formula: C7H14O2
SMILES:   OC1(CCCCC1O)C
InChI:   InChI=1/C7H14O2/c1-7(9)5-3-2-4-6(7)8/h6,8-9H,2-5H2,1H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.46859  SlogP: 0.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297384  Sterimol/B1: 2.63759  Sterimol/B2: 3.55359  Sterimol/B3: 3.72386
  Sterimol/B4: 4.62995  Sterimol/L: 8.87794 
 
 Surface and Volume Properties
  Accessible surface: 308.087  Positive charged surface: 237.797  Negative charged surface: 70.29  Volume: 137.125
  Hydrophobic surface: 214.037  Hydrophilic surface: 94.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.