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PUBCHEM-ZINC02556871

 MMsINC code: MMs02900542
Type: Neutral
Formula: C7H11NO3
SMILES:   O(C(=O)C(N=C=O)C(C)C)C
InChI:   InChI=1/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.63025  SlogP: 0.5198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171463  Sterimol/B1: 2.4303  Sterimol/B2: 3.31263  Sterimol/B3: 3.95296
  Sterimol/B4: 5.86732  Sterimol/L: 9.85522 
 
 Surface and Volume Properties
  Accessible surface: 354.108  Positive charged surface: 244.079  Negative charged surface: 110.029  Volume: 154.375
  Hydrophobic surface: 201.498  Hydrophilic surface: 152.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.