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NCID-ZINC01726147

 MMsINC code: MMs02349857
Type: Ionized
Formula: C20H21ClNO5-
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)/p-1/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.843 g/mol  logS: -4.8346  SlogP: 3.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129681  Sterimol/B1: 2.38468  Sterimol/B2: 2.54568  Sterimol/B3: 5.55935
  Sterimol/B4: 11.1452  Sterimol/L: 16.2448 
 
 Surface and Volume Properties
  Accessible surface: 621.954  Positive charged surface: 392.874  Negative charged surface: 229.08  Volume: 357.75
  Hydrophobic surface: 531.894  Hydrophilic surface: 90.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02349856
NCID-ZINC01726147