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PUBCHEM-ZINC00402287

 MMsINC code: MMs02676160
Type: Neutral
Formula: C10H14O4
SMILES:   O=C1C(C(OC)=O)C(CC(=O)C1C)C
InChI:   InChI=1/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5-6,8H,4H2,1-3H3/t5-,6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.24933  SlogP: 0.5897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159247  Sterimol/B1: 2.46447  Sterimol/B2: 2.63429  Sterimol/B3: 3.81912
  Sterimol/B4: 6.57874  Sterimol/L: 11.0508 
 
 Surface and Volume Properties
  Accessible surface: 383.647  Positive charged surface: 256.938  Negative charged surface: 126.709  Volume: 187.25
  Hydrophobic surface: 257.133  Hydrophilic surface: 126.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02676162
PUBCHEM-ZINC00402287


MMs02676161
PUBCHEM-ZINC00402287