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PUBCHEM-ZINC05828259

 MMsINC code: MMs03403804
Type: Neutral
Formula: C2H7NO2
SMILES:   OC(O)CN
InChI:   InChI=1/C2H7NO2/c3-1-2(4)5/h2,4-5H,1,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.887318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 77.083 g/mol  logS: 1.24245  SlogP: -1.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36204  Sterimol/B1: 2.20866  Sterimol/B2: 2.75435  Sterimol/B3: 3.12694
  Sterimol/B4: 3.30422  Sterimol/L: 7.20434 
 
 Surface and Volume Properties
  Accessible surface: 229.893  Positive charged surface: 181.368  Negative charged surface: 48.525  Volume: 73.375
  Hydrophobic surface: 72.2482  Hydrophilic surface: 157.6448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.