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NCID-ZINC04803802

 MMsINC code: MMs02408193
Type: Neutral
Formula: C7H14O2
SMILES:   OC1CC(CCC1O)C
InChI:   InChI=1/C7H14O2/c1-5-2-3-6(8)7(9)4-5/h5-9H,2-4H2,1H3/t5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.6566  SlogP: 0.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157512  Sterimol/B1: 2.79501  Sterimol/B2: 3.00842  Sterimol/B3: 3.75507
  Sterimol/B4: 4.02649  Sterimol/L: 9.5082 
 
 Surface and Volume Properties
  Accessible surface: 315.757  Positive charged surface: 244.426  Negative charged surface: 71.331  Volume: 137.375
  Hydrophobic surface: 203.179  Hydrophilic surface: 112.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.