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IBS-ZINC04353946

 MMsINC code: MMs01885510
Type: Neutral
Formula: C16H18ClNO3
SMILES:   Clc1c(c2c(OC(=O)C=C2CN2CCOCC2)cc1C)C
InChI:   InChI=1/C16H18ClNO3/c1-10-7-13-15(11(2)16(10)17)12(8-14(19)21-13)9-18-3-5-20-6-4-18/h7-8H,3-6,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.777 g/mol  logS: -4.02519  SlogP: 2.59144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139659  Sterimol/B1: 3.19713  Sterimol/B2: 3.9764  Sterimol/B3: 4.30457
  Sterimol/B4: 7.39603  Sterimol/L: 13.2745 
 
 Surface and Volume Properties
  Accessible surface: 495.822  Positive charged surface: 321.26  Negative charged surface: 174.562  Volume: 278.125
  Hydrophobic surface: 409.867  Hydrophilic surface: 85.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01885511
IBS-ZINC04353946