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ACROSORGANICS-ZINC02034511

 MMsINC code: MMs00012537
Type: Tautomer
Formula: C4H11N
SMILES:   N(CC)(C)C
InChI:   InChI=1/C4H11N/c1-4-5(2)3/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.21992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: 0.18436  SlogP: 0.5679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172055  Sterimol/B1: 2.56411  Sterimol/B2: 3.02836  Sterimol/B3: 3.14263
  Sterimol/B4: 3.49314  Sterimol/L: 8.30804 
 
 Surface and Volume Properties
  Accessible surface: 256.993  Positive charged surface: 231.325  Negative charged surface: 25.6684  Volume: 96.625
  Hydrophobic surface: 231.325  Hydrophilic surface: 25.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00012536
ACROSORGANICS-ZINC02034511