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NCID-ZINC01707528

 MMsINC code: MMs02335733
Type: Neutral
Formula: C25H22ClNO4
SMILES:   ClCC(=O)NC(Cc1ccccc1)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O
InChI:   InChI=1/C25H22ClNO4/c26-16-24(29)27-22(15-18-7-3-1-4-8-18)25(30)31-17-23(28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.907 g/mol  logS: -7.29156  SlogP: 4.04577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0123595  Sterimol/B1: 2.76708  Sterimol/B2: 3.3126  Sterimol/B3: 3.3266
  Sterimol/B4: 8.84946  Sterimol/L: 22.5571 
 
 Surface and Volume Properties
  Accessible surface: 733.133  Positive charged surface: 363.14  Negative charged surface: 358.933  Volume: 409.375
  Hydrophobic surface: 570.608  Hydrophilic surface: 162.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.