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PUBCHEM-ZINC01675057

 MMsINC code: MMs02818558
Type: Neutral
Formula: C10H16O3
SMILES:   O=C(\C(=C(/O)\C)\C(=O)C)CC(C)C
InChI:   InChI=1/C10H16O3/c1-6(2)5-9(13)10(7(3)11)8(4)12/h6,11H,5H2,1-4H3/b10-7+

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Potential Energy
Epot(MMFF94)=45.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.69702  SlogP: 2.0226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145147  Sterimol/B1: 2.24608  Sterimol/B2: 3.15788  Sterimol/B3: 4.34185
  Sterimol/B4: 6.08492  Sterimol/L: 11.531 
 
 Surface and Volume Properties
  Accessible surface: 391.828  Positive charged surface: 247.458  Negative charged surface: 144.37  Volume: 191.75
  Hydrophobic surface: 260.098  Hydrophilic surface: 131.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02818559
PUBCHEM-ZINC01675057