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PUBCHEM-ZINC06268712

 MMsINC code: MMs03649534
Type: Neutral
Formula: C18H18Cl2N2O2
SMILES:   Clc1c(cccc1Cl)C(N1CCCC1C(O)=O)c1ccncc1C
InChI:   InChI=1/C18H18Cl2N2O2/c1-11-10-21-8-7-12(11)17(13-4-2-5-14(19)16(13)20)22-9-3-6-15(22)18(23)24/h2,4-5,7-8,10,15,17H,3,6,9H2,1H3,(H,23,24)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.26 g/mol  logS: -3.94336  SlogP: 4.43072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386883  Sterimol/B1: 2.84378  Sterimol/B2: 3.33017  Sterimol/B3: 5.57439
  Sterimol/B4: 8.73602  Sterimol/L: 11.3355 
 
 Surface and Volume Properties
  Accessible surface: 536.471  Positive charged surface: 304.998  Negative charged surface: 231.474  Volume: 318.75
  Hydrophobic surface: 440.699  Hydrophilic surface: 95.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.