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OTAVA-ZINC01984847

 MMsINC code: MMs02577707
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2ccc(cc2C)C)C)cc1
InChI:   InChI=1/C24H23ClN2O3/c1-15-4-13-22(16(2)14-15)27-24(29)18-5-11-21(12-6-18)30-17(3)23(28)26-20-9-7-19(25)8-10-20/h4-14,17H,1-3H3,(H,26,28)(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -7.09757  SlogP: 5.61514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218332  Sterimol/B1: 2.56496  Sterimol/B2: 3.63451  Sterimol/B3: 4.75293
  Sterimol/B4: 5.18314  Sterimol/L: 24.4125 
 
 Surface and Volume Properties
  Accessible surface: 733.264  Positive charged surface: 382.246  Negative charged surface: 351.018  Volume: 402.125
  Hydrophobic surface: 639.11  Hydrophilic surface: 94.154
 
 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.