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ACROSORGANICS-ZINC04658586

 MMsINC code: MMs00018445
Type: Tautomer
Formula: C4H12N+
SMILES:   [NH3+]CC(C)C
InChI:   InChI=1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.147 g/mol  logS: 0.01174  SlogP: -0.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207056  Sterimol/B1: 2.086  Sterimol/B2: 2.76758  Sterimol/B3: 3.03269
  Sterimol/B4: 4.73625  Sterimol/L: 8.21506 
 
 Surface and Volume Properties
  Accessible surface: 263.078  Positive charged surface: 225.485  Negative charged surface: 37.5921  Volume: 98.75
  Hydrophobic surface: 153.242  Hydrophilic surface: 109.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00018444
ACROSORGANICS-ZINC04658586