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IFLAB-ZINC04032021

 MMsINC code: MMs02007717
Type: Ionized
Formula: C7H10NO3-
SMILES:   O=C(\C=C(/NCC(=O)[O-])\C)C
InChI:   InChI=1/C7H11NO3/c1-5(3-6(2)9)8-4-7(10)11/h3,8H,4H2,1-2H3,(H,10,11)/p-1/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -0.53121  SlogP: -1.1813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417596  Sterimol/B1: 1.969  Sterimol/B2: 2.45569  Sterimol/B3: 2.65645
  Sterimol/B4: 5.77305  Sterimol/L: 12.4059 
 
 Surface and Volume Properties
  Accessible surface: 357.273  Positive charged surface: 196.254  Negative charged surface: 161.019  Volume: 150.375
  Hydrophobic surface: 217.262  Hydrophilic surface: 140.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02007715
IFLAB-ZINC04032021