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NCID-ZINC01736067

 MMsINC code: MMs02357756
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C1NC(C(=O)[O-])C(C1)C(C)C
InChI:   InChI=1/C8H13NO3/c1-4(2)5-3-6(10)9-7(5)8(11)12/h4-5,7H,3H2,1-2H3,(H,9,10)(H,11,12)/p-1/t5-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.48414  SlogP: -1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214332  Sterimol/B1: 2.56018  Sterimol/B2: 3.55838  Sterimol/B3: 4.28175
  Sterimol/B4: 5.13014  Sterimol/L: 9.59176 
 
 Surface and Volume Properties
  Accessible surface: 345.718  Positive charged surface: 204.118  Negative charged surface: 141.6  Volume: 162.125
  Hydrophobic surface: 156.508  Hydrophilic surface: 189.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02357755
NCID-ZINC01736067