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OTAVA-ZINC01984853

 MMsINC code: MMs02577713
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1ccccc1NC(=O)C(Oc1ccc(cc1)C(=O)NCCc1ccccc1)C
InChI:   InChI=1/C24H23ClN2O3/c1-17(23(28)27-22-10-6-5-9-21(22)25)30-20-13-11-19(12-14-20)24(29)26-16-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3,(H,26,29)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -6.46869  SlogP: 4.71847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020091  Sterimol/B1: 1.99326  Sterimol/B2: 3.02888  Sterimol/B3: 3.92641
  Sterimol/B4: 7.16708  Sterimol/L: 24.5864 
 
 Surface and Volume Properties
  Accessible surface: 737.354  Positive charged surface: 391.471  Negative charged surface: 345.883  Volume: 402.625
  Hydrophobic surface: 636.56  Hydrophilic surface: 100.794
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.