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OAKWOOD-ZINC04294113

 MMsINC code: MMs02551744
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1cc(C)c(OCc2cc(ccc2)C(=O)NN)cc1
InChI:   InChI=1/C15H15ClN2O2/c1-10-7-13(16)5-6-14(10)20-9-11-3-2-4-12(8-11)15(19)18-17/h2-8H,9,17H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -4.32997  SlogP: 3.09732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098412  Sterimol/B1: 2.43401  Sterimol/B2: 2.46124  Sterimol/B3: 5.22104
  Sterimol/B4: 5.80105  Sterimol/L: 17.5446 
 
 Surface and Volume Properties
  Accessible surface: 536.142  Positive charged surface: 282.112  Negative charged surface: 254.03  Volume: 269.375
  Hydrophobic surface: 402.814  Hydrophilic surface: 133.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.