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NCID-ZINC01696881

 MMsINC code: MMs02327577
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(=O)CCC1CCCCC1)CCC
InChI:   InChI=1/C12H22O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.7261  SlogP: 3.3001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037042  Sterimol/B1: 2.8102  Sterimol/B2: 3.10345  Sterimol/B3: 3.81989
  Sterimol/B4: 3.90627  Sterimol/L: 16.1569 
 
 Surface and Volume Properties
  Accessible surface: 464.631  Positive charged surface: 365.004  Negative charged surface: 99.6268  Volume: 222.5
  Hydrophobic surface: 401.063  Hydrophilic surface: 63.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.