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ACROSORGANICS-ZINC01609469

 MMsINC code: MMs00009875
Type: Neutral
Formula: C3H9NO2
SMILES:   OCC(N)CO
InChI:   InChI=1/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.11 g/mol  logS: 1.12318  SlogP: -1.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166016  Sterimol/B1: 2.58774  Sterimol/B2: 2.69198  Sterimol/B3: 3.10395
  Sterimol/B4: 4.03903  Sterimol/L: 9.08997 
 
 Surface and Volume Properties
  Accessible surface: 262.422  Positive charged surface: 212.219  Negative charged surface: 50.203  Volume: 90
  Hydrophobic surface: 103.764  Hydrophilic surface: 158.658
 
 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


MMs00009876
ACROSORGANICS-ZINC01609469