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NCID-ZINC05179381

 MMsINC code: MMs02445809
Type: Neutral
Formula: C10H16O4
SMILES:   OC1CC2C(CC1O)C2C(OCC)=O
InChI:   InChI=1/C10H16O4/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h5-9,11-12H,2-4H2,1H3/t5-,6+,7+,8-,9-

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Potential Energy
Epot(MMFF94)=100.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -0.5312  SlogP: -0.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250644  Sterimol/B1: 3.64016  Sterimol/B2: 3.90909  Sterimol/B3: 4.39271
  Sterimol/B4: 4.46638  Sterimol/L: 10.8102 
 
 Surface and Volume Properties
  Accessible surface: 383.15  Positive charged surface: 289.806  Negative charged surface: 93.3436  Volume: 190
  Hydrophobic surface: 277.137  Hydrophilic surface: 106.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.