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NCID-ZINC00395634

 MMsINC code: MMs02215447
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCCC1C(OCC)=O
InChI:   InChI=1/C8H14O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.63401  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856257  Sterimol/B1: 2.92233  Sterimol/B2: 3.22051  Sterimol/B3: 3.40029
  Sterimol/B4: 4.24425  Sterimol/L: 11.7965 
 
 Surface and Volume Properties
  Accessible surface: 373.204  Positive charged surface: 279.524  Negative charged surface: 93.6793  Volume: 162
  Hydrophobic surface: 268.345  Hydrophilic surface: 104.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.