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NCID-ZINC04095899

 MMsINC code: MMs02382545
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)/C(=C/C(O)=O)/C(C)C
InChI:   InChI=1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-

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Potential Energy
Epot(MMFF94)=5.66459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -1.13543  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230057  Sterimol/B1: 2.43523  Sterimol/B2: 3.51909  Sterimol/B3: 4.29836
  Sterimol/B4: 4.66465  Sterimol/L: 10.3124 
 
 Surface and Volume Properties
  Accessible surface: 337.342  Positive charged surface: 207.078  Negative charged surface: 130.264  Volume: 144.875
  Hydrophobic surface: 138.017  Hydrophilic surface: 199.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02382546
NCID-ZINC04095899