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PUBCHEM-ZINC05975624

 MMsINC code: MMs03471124
Type: Neutral
Formula: C17H16Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)/C(=N/NC(=O)Cc1ccc(OC)cc1)/C
InChI:   InChI=1/C17H16Cl2N2O2/c1-11(13-5-8-15(18)16(19)10-13)20-21-17(22)9-12-3-6-14(23-2)7-4-12/h3-8,10H,9H2,1-2H3,(H,21,22)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.233 g/mol  logS: -5.42474  SlogP: 4.08487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515093  Sterimol/B1: 2.13216  Sterimol/B2: 3.22928  Sterimol/B3: 4.5032
  Sterimol/B4: 8.40514  Sterimol/L: 18.9606 
 
 Surface and Volume Properties
  Accessible surface: 603.009  Positive charged surface: 317.622  Negative charged surface: 285.387  Volume: 315.25
  Hydrophobic surface: 539.252  Hydrophilic surface: 63.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.