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PUBCHEM-ZINC06494163

 MMsINC code: MMs03767051
Type: Neutral
Formula: C2H7NO2
SMILES:   OC(NO)C
InChI:   InChI=1/C2H7NO2/c1-2(4)3-5/h2-5H,1H3/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.20452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 77.083 g/mol  logS: 0.90931  SlogP: -0.6965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160584  Sterimol/B1: 2.37725  Sterimol/B2: 2.56541  Sterimol/B3: 2.92274
  Sterimol/B4: 4.19082  Sterimol/L: 7.75529 
 
 Surface and Volume Properties
  Accessible surface: 237.748  Positive charged surface: 165.908  Negative charged surface: 71.8407  Volume: 75.125
  Hydrophobic surface: 75.6427  Hydrophilic surface: 162.1053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.