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CHEMBRIDGE-ZINC02881531

 MMsINC code: MMs00734157
Type: Neutral
Formula: C16H18ClNO3
SMILES:   Clc1ccc(cc1)-c1n(CCOC)c(cc1)CCC(O)=O
InChI:   InChI=1/C16H18ClNO3/c1-21-11-10-18-14(7-9-16(19)20)6-8-15(18)12-2-4-13(17)5-3-12/h2-6,8H,7,9-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.777 g/mol  logS: -3.05993  SlogP: 3.73847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544544  Sterimol/B1: 2.43912  Sterimol/B2: 2.44818  Sterimol/B3: 3.69075
  Sterimol/B4: 9.03173  Sterimol/L: 16.4392 
 
 Surface and Volume Properties
  Accessible surface: 545.991  Positive charged surface: 313.875  Negative charged surface: 232.115  Volume: 288.75
  Hydrophobic surface: 428.802  Hydrophilic surface: 117.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00734158
CHEMBRIDGE-ZINC02881531