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IFLAB-ZINC00139492

 MMsINC code: MMs01975012
Type: Neutral
Formula: C15H13Cl2NO4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OC(C(OC)=O)C)cc1
InChI:   InChI=1/C15H13Cl2NO4/c1-9(15(19)20-2)21-11-3-5-12(6-4-11)22-14-13(17)7-10(16)8-18-14/h3-9H,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.178 g/mol  logS: -4.47505  SlogP: 4.121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449347  Sterimol/B1: 2.9361  Sterimol/B2: 3.06133  Sterimol/B3: 3.91064
  Sterimol/B4: 6.10019  Sterimol/L: 17.7447 
 
 Surface and Volume Properties
  Accessible surface: 579.506  Positive charged surface: 313.165  Negative charged surface: 266.342  Volume: 292.125
  Hydrophobic surface: 507.858  Hydrophilic surface: 71.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.