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NCID-ZINC05496805

 MMsINC code: MMs02468131
Type: Neutral
Formula: C6H9NO2
SMILES:   O=C1NC(=O)C(C)C1C
InChI:   InChI=1/C6H9NO2/c1-3-4(2)6(9)7-5(3)8/h3-4H,1-2H3,(H,7,8,9)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.74939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.46664  SlogP: -0.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280254  Sterimol/B1: 2.48896  Sterimol/B2: 2.52574  Sterimol/B3: 3.31355
  Sterimol/B4: 5.15999  Sterimol/L: 8.36947 
 
 Surface and Volume Properties
  Accessible surface: 296.179  Positive charged surface: 181.744  Negative charged surface: 114.435  Volume: 121.25
  Hydrophobic surface: 132.887  Hydrophilic surface: 163.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.