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PUBCHEM-ZINC04521971

 MMsINC code: MMs03127993
Type: Neutral
Formula: C10H14O4
SMILES:   O=C1CC(=O)CC(C)C1C(OCC)=O
InChI:   InChI=1/C10H14O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h6,9H,3-5H2,1-2H3/t6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=19.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.37477  SlogP: 0.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733643  Sterimol/B1: 2.61292  Sterimol/B2: 3.13292  Sterimol/B3: 4.00352
  Sterimol/B4: 4.89972  Sterimol/L: 12.6291 
 
 Surface and Volume Properties
  Accessible surface: 400.321  Positive charged surface: 260.667  Negative charged surface: 139.654  Volume: 189.625
  Hydrophobic surface: 255.086  Hydrophilic surface: 145.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03127994
PUBCHEM-ZINC04521971


MMs03127995
PUBCHEM-ZINC04521971