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PUBCHEM-ZINC05439589

 MMsINC code: MMs03269605
Type: Neutral
Formula: C4H10ClN
SMILES:   ClNC(C)(C)C
InChI:   InChI=1/C4H10ClN/c1-4(2,3)6-5/h6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.02249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.584 g/mol  logS: -1.03474  SlogP: 1.5283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.690766  Sterimol/B1: 2.10222  Sterimol/B2: 3.3136  Sterimol/B3: 3.53392
  Sterimol/B4: 4.85678  Sterimol/L: 7.84231 
 
 Surface and Volume Properties
  Accessible surface: 274.923  Positive charged surface: 151.398  Negative charged surface: 123.525  Volume: 110
  Hydrophobic surface: 194.007  Hydrophilic surface: 80.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.