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ENAMINE-ZINC04986101

 MMsINC code: MMs01572492
Type: Neutral
Formula: C22H28ClNO4
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)cc1OCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H28ClNO4/c1-4-6-15-9-22(26)28-19-11-20(17(23)10-16(15)19)27-12-21(25)24-18-8-5-7-13(2)14(18)3/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,24,25)/t13-,14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.922 g/mol  logS: -7.27721  SlogP: 4.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291992  Sterimol/B1: 3.07252  Sterimol/B2: 3.72019  Sterimol/B3: 4.53624
  Sterimol/B4: 7.46631  Sterimol/L: 20.9813 
 
 Surface and Volume Properties
  Accessible surface: 685.579  Positive charged surface: 424.262  Negative charged surface: 261.317  Volume: 383.125
  Hydrophobic surface: 520.222  Hydrophilic surface: 165.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.