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PUBCHEM-ZINC06487225

 MMsINC code: MMs03762050
Type: Neutral
Formula: C3H8NO-
SMILES:   OCC([NH-])C
InChI:   InChI=1/C3H8NO/c1-3(4)2-5/h3-5H,2H2,1H3/q-1/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.103 g/mol  logS: 0.56904  SlogP: -0.3499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22329  Sterimol/B1: 2.56824  Sterimol/B2: 2.64302  Sterimol/B3: 3.1472
  Sterimol/B4: 4.15689  Sterimol/L: 8.16878 
 
 Surface and Volume Properties
  Accessible surface: 242.379  Positive charged surface: 170.862  Negative charged surface: 71.5169  Volume: 81.625
  Hydrophobic surface: 118.496  Hydrophilic surface: 123.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 1  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.