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NCID-ZINC01726147

 MMsINC code: MMs02349856
Type: Neutral
Formula: C20H22ClNO5
SMILES:   Clc1ccc(cc1)C1Nc2c(C(OCC)(C1)C(O)=O)c(OC)ccc2OC
InChI:   InChI=1/C20H22ClNO5/c1-4-27-20(19(23)24)11-14(12-5-7-13(21)8-6-12)22-18-16(26-3)10-9-15(25-2)17(18)20/h5-10,14,22H,4,11H2,1-3H3,(H,23,24)/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.851 g/mol  logS: -4.57415  SlogP: 4.6375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140048  Sterimol/B1: 2.5002  Sterimol/B2: 2.50362  Sterimol/B3: 5.82342
  Sterimol/B4: 11.5149  Sterimol/L: 16.2916 
 
 Surface and Volume Properties
  Accessible surface: 629.489  Positive charged surface: 420.255  Negative charged surface: 209.234  Volume: 355.625
  Hydrophobic surface: 531.538  Hydrophilic surface: 97.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02349857
NCID-ZINC01726147