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ASINEX-ZINC02813227

 MMsINC code: MMs00278380
Type: Neutral
Formula: C26H22ClNO2
SMILES:   Clc1ccc(cc1)C(NC(=O)CCc1ccccc1)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C26H22ClNO2/c27-21-14-11-20(12-15-21)26(28-24(30)17-10-18-6-2-1-3-7-18)25-22-9-5-4-8-19(22)13-16-23(25)29/h1-9,11-16,26,29H,10,17H2,(H,28,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.92 g/mol  logS: -7.26042  SlogP: 6.13267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132927  Sterimol/B1: 3.44343  Sterimol/B2: 4.8231  Sterimol/B3: 5.04281
  Sterimol/B4: 9.29702  Sterimol/L: 17.7376 
 
 Surface and Volume Properties
  Accessible surface: 694.895  Positive charged surface: 348.155  Negative charged surface: 336.772  Volume: 399.375
  Hydrophobic surface: 643.354  Hydrophilic surface: 51.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.