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PUBCHEM-ZINC06487348

 MMsINC code: MMs03762187
Type: Neutral
Formula: C2H7NO2
SMILES:   OC(NO)C
InChI:   InChI=1/C2H7NO2/c1-2(4)3-5/h2-5H,1H3/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.4551 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: 0.315991  Sterimol/B1: 2.35219  Sterimol/B2: 2.47213  Sterimol/B3: 3.15233
  Sterimol/B4: 4.18831  Sterimol/L: 7.45653 
 
 Surface and Volume Properties
  Accessible surface: 232.585  Positive charged surface: 163.482  Negative charged surface: 69.1033  Volume: 73.875
  Hydrophobic surface: 73.4563  Hydrophilic surface: 159.1287
 
 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.