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PUBCHEM-ZINC03870806

 MMsINC code: MMs03079927
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C(NO)C(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.83117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -1.55813  SlogP: -1.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169868  Sterimol/B1: 2.04896  Sterimol/B2: 3.49854  Sterimol/B3: 4.06005
  Sterimol/B4: 5.02154  Sterimol/L: 11.5584 
 
 Surface and Volume Properties
  Accessible surface: 354.26  Positive charged surface: 197.26  Negative charged surface: 157  Volume: 158.875
  Hydrophobic surface: 138.353  Hydrophilic surface: 215.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03079926
PUBCHEM-ZINC03870806