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ACROSORGANICS-ZINC01609469

 MMsINC code: MMs00009876
Type: Ionized
Formula: C3H10NO2+
SMILES:   OCC([NH3+])CO
InChI:   InChI=1/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.118 g/mol  logS: 1.14757  SlogP: -2.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158989  Sterimol/B1: 2.44801  Sterimol/B2: 2.56947  Sterimol/B3: 3.0498
  Sterimol/B4: 4.03322  Sterimol/L: 9.00641 
 
 Surface and Volume Properties
  Accessible surface: 261.774  Positive charged surface: 230.473  Negative charged surface: 31.3011  Volume: 91.25
  Hydrophobic surface: 109.134  Hydrophilic surface: 152.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00009875
ACROSORGANICS-ZINC01609469