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NCID-ZINC01720433

 MMsINC code: MMs02345452
Type: Neutral
Formula: C9H12ClO2P
SMILES:   ClCCCP(O)(=O)c1ccccc1
InChI:   InChI=1/C9H12ClO2P/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.62 g/mol  logS: -1.80255  SlogP: 1.141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993295  Sterimol/B1: 2.59235  Sterimol/B2: 3.53757  Sterimol/B3: 3.95631
  Sterimol/B4: 4.49049  Sterimol/L: 14.0914 
 
 Surface and Volume Properties
  Accessible surface: 418.059  Positive charged surface: 201.56  Negative charged surface: 216.499  Volume: 196
  Hydrophobic surface: 279.634  Hydrophilic surface: 138.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.