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NCID-ZINC05368870

 MMsINC code: MMs02455115
Type: Neutral
Formula: C8H10O4
SMILES:   OC(=O)C1CCC(C=C1)C(O)=O
InChI:   InChI=1/C8H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=20.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.15338  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917783  Sterimol/B1: 2.40368  Sterimol/B2: 2.82969  Sterimol/B3: 3.21723
  Sterimol/B4: 4.89017  Sterimol/L: 11.5434 
 
 Surface and Volume Properties
  Accessible surface: 340.899  Positive charged surface: 217.655  Negative charged surface: 123.243  Volume: 151.75
  Hydrophobic surface: 136.027  Hydrophilic surface: 204.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02455116
NCID-ZINC05368870