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NCID-ZINC01612596

 MMsINC code: MMs02262930
Type: Neutral
Formula: C3H9NO2
SMILES:   OCCNCO
InChI:   InChI=1/C3H9NO2/c5-2-1-4-3-6/h4-6H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.57471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.11 g/mol  logS: 1.3421  SlogP: -1.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148098  Sterimol/B1: 2.33594  Sterimol/B2: 2.52196  Sterimol/B3: 3.2435
  Sterimol/B4: 3.32611  Sterimol/L: 8.97924 
 
 Surface and Volume Properties
  Accessible surface: 271.066  Positive charged surface: 224.501  Negative charged surface: 46.5654  Volume: 92.125
  Hydrophobic surface: 126.246  Hydrophilic surface: 144.82
 
 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.