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IBS-ZINC00093642

 MMsINC code: MMs01729775
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)c(CN(C)C)c1O
InChI:   InChI=1/C18H16ClNO3/c1-20(2)10-14-17(22)15(19)8-13-12(9-16(21)23-18(13)14)11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -4.79228  SlogP: 3.54159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700411  Sterimol/B1: 2.49015  Sterimol/B2: 3.75263  Sterimol/B3: 4.25431
  Sterimol/B4: 7.46211  Sterimol/L: 15.4601 
 
 Surface and Volume Properties
  Accessible surface: 543.207  Positive charged surface: 326.773  Negative charged surface: 216.434  Volume: 300
  Hydrophobic surface: 448.73  Hydrophilic surface: 94.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01729776
IBS-ZINC00093642