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ACROSORGANICS-ZINC01694432

 MMsINC code: MMs00011253
Type: Neutral
Formula: C3H9NO2
SMILES:   OC(CN)CO
InChI:   InChI=1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9751 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: 0.178427  Sterimol/B1: 2.52384  Sterimol/B2: 2.5949  Sterimol/B3: 3.30845
  Sterimol/B4: 3.77208  Sterimol/L: 9.11705 
 
 Surface and Volume Properties
  Accessible surface: 263.446  Positive charged surface: 210.626  Negative charged surface: 52.8199  Volume: 90.25
  Hydrophobic surface: 99.3042  Hydrophilic surface: 164.1418
 
 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


MMs00011254
ACROSORGANICS-ZINC01694432