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ACROSORGANICS-ZINC02041069

 MMsINC code: MMs00012719
Type: Ionized
Formula: C4H12NO+
SMILES:   OCC[NH2+]CC
InChI:   InChI=1/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.24621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.54224  SlogP: -1.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118084  Sterimol/B1: 2.59973  Sterimol/B2: 2.62183  Sterimol/B3: 2.88163
  Sterimol/B4: 3.70408  Sterimol/L: 9.62024 
 
 Surface and Volume Properties
  Accessible surface: 283.888  Positive charged surface: 247.437  Negative charged surface: 36.451  Volume: 106.625
  Hydrophobic surface: 182.637  Hydrophilic surface: 101.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00012718
ACROSORGANICS-ZINC02041069