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LOPAC-ZINC03870912

 MMsINC code: MMs02125912
Type: Neutral
Formula: C9H13ClNO3P
SMILES:   Clc1ccc(cc1)C(CN)CP(O)(O)=O
InChI:   InChI=1/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.634 g/mol  logS: -1.0506  SlogP: 0.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194767  Sterimol/B1: 2.4675  Sterimol/B2: 3.79011  Sterimol/B3: 4.89816
  Sterimol/B4: 4.98905  Sterimol/L: 13.4992 
 
 Surface and Volume Properties
  Accessible surface: 434.012  Positive charged surface: 225.905  Negative charged surface: 208.107  Volume: 211
  Hydrophobic surface: 244.642  Hydrophilic surface: 189.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02125913
LOPAC-ZINC03870912