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ACROSORGANICS-ZINC02019709

 MMsINC code: MMs00012393
Type: Ionized
Formula: C4H12NO+
SMILES:   OCCCC[NH3+]
InChI:   InChI=1/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.81239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.54149  SlogP: -0.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944791  Sterimol/B1: 2.39344  Sterimol/B2: 2.44188  Sterimol/B3: 2.57199
  Sterimol/B4: 3.15923  Sterimol/L: 10.0656 
 
 Surface and Volume Properties
  Accessible surface: 288.365  Positive charged surface: 254.505  Negative charged surface: 33.86  Volume: 104.875
  Hydrophobic surface: 154.604  Hydrophilic surface: 133.761
 
 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:


MMs00012392
ACROSORGANICS-ZINC02019709