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PUBCHEM-ZINC02046788

 MMsINC code: MMs02865120
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C(CCCC(N)C(O)=O)=C
InChI:   InChI=1/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.06486  SlogP: 0.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969194  Sterimol/B1: 2.31341  Sterimol/B2: 2.91445  Sterimol/B3: 3.35443
  Sterimol/B4: 5.58404  Sterimol/L: 12.2679 
 
 Surface and Volume Properties
  Accessible surface: 394.932  Positive charged surface: 247.238  Negative charged surface: 147.694  Volume: 173.625
  Hydrophobic surface: 128.091  Hydrophilic surface: 266.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865121
PUBCHEM-ZINC02046788