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PUBCHEM-ZINC00337471

 MMsINC code: MMs02658217
Type: Neutral
Formula: C8H11ClN2O
SMILES:   ClCC(=O)NCCn1cccc1
InChI:   InChI=1/C8H11ClN2O/c9-7-8(12)10-3-6-11-4-1-2-5-11/h1-2,4-5H,3,6-7H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.642 g/mol  logS: -0.65996  SlogP: 1.1095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759544  Sterimol/B1: 2.91279  Sterimol/B2: 3.10165  Sterimol/B3: 3.39662
  Sterimol/B4: 4.32267  Sterimol/L: 13.644 
 
 Surface and Volume Properties
  Accessible surface: 398.324  Positive charged surface: 222.593  Negative charged surface: 175.731  Volume: 176.375
  Hydrophobic surface: 245.229  Hydrophilic surface: 153.095
 
 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.