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NCID-ZINC01848197

 MMsINC code: MMs02371268
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C([O-])C1(NC(=O)C)CCCC1
InChI:   InChI=1/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.98268  SlogP: -0.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307159  Sterimol/B1: 2.95034  Sterimol/B2: 3.39311  Sterimol/B3: 3.73784
  Sterimol/B4: 5.26665  Sterimol/L: 10.0684 
 
 Surface and Volume Properties
  Accessible surface: 351.091  Positive charged surface: 210.088  Negative charged surface: 141.002  Volume: 162.375
  Hydrophobic surface: 237.478  Hydrophilic surface: 113.613
 
 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:


MMs02371267
NCID-ZINC01848197