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CHEMDIV-ZINC01782200

 MMsINC code: MMs00868208
Type: Neutral
Formula: C25H20ClNO3
SMILES:   Clc1ccc(OCC(=O)NC(c2c3c(ccc2O)cccc3)c2ccccc2)cc1
InChI:   InChI=1/C25H20ClNO3/c26-19-11-13-20(14-12-19)30-16-23(29)27-25(18-7-2-1-3-8-18)24-21-9-5-4-6-17(21)10-15-22(24)28/h1-15,25,28H,16H2,(H,27,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.892 g/mol  logS: -7.39385  SlogP: 5.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153213  Sterimol/B1: 2.54287  Sterimol/B2: 4.91308  Sterimol/B3: 5.04821
  Sterimol/B4: 9.09332  Sterimol/L: 18.7303 
 
 Surface and Volume Properties
  Accessible surface: 679.537  Positive charged surface: 337.343  Negative charged surface: 333.446  Volume: 389.875
  Hydrophobic surface: 615.5  Hydrophilic surface: 64.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.