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PUBCHEM-ZINC03873015

 MMsINC code: MMs03081659
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-/m1/s1

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Potential Energy
Epot(MMFF94)=21.89 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: 0.0844176  Sterimol/B1: 2.42595  Sterimol/B2: 2.50422  Sterimol/B3: 3.57522
  Sterimol/B4: 5.57256  Sterimol/L: 12.5311 
 
 Surface and Volume Properties
  Accessible surface: 392.983  Positive charged surface: 239.654  Negative charged surface: 153.33  Volume: 176.75
  Hydrophobic surface: 124.673  Hydrophilic surface: 268.31
 
 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


MMs03081660
PUBCHEM-ZINC03873015