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PUBCHEM-ZINC02013006

 MMsINC code: MMs02850296
Type: Neutral
Formula: C3H8ClN
SMILES:   ClNC(C)C
InChI:   InChI=1/C3H8ClN/c1-3(2)5-4/h3,5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.688775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 93.557 g/mol  logS: -0.70753  SlogP: 1.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338863  Sterimol/B1: 2.21166  Sterimol/B2: 2.57629  Sterimol/B3: 2.93403
  Sterimol/B4: 4.85244  Sterimol/L: 7.82576 
 
 Surface and Volume Properties
  Accessible surface: 255.708  Positive charged surface: 135.25  Negative charged surface: 120.458  Volume: 93.625
  Hydrophobic surface: 190.127  Hydrophilic surface: 65.581
 
 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.