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IBS-ZINC02355095

 MMsINC code: MMs01841606
Type: Neutral
Formula: C16H18ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCC(CC2)C)cc1O
InChI:   InChI=1/C16H18ClNO3/c1-10-2-4-18(5-3-10)9-11-6-16(20)21-15-8-14(19)13(17)7-12(11)15/h6-8,10,19H,2-5,9H2,1H3

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Potential Energy
Epot(MMFF94)=77.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.777 g/mol  logS: -4.32019  SlogP: 3.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133575  Sterimol/B1: 2.49329  Sterimol/B2: 3.94925  Sterimol/B3: 5.00561
  Sterimol/B4: 6.72175  Sterimol/L: 13.3567 
 
 Surface and Volume Properties
  Accessible surface: 508.86  Positive charged surface: 309.976  Negative charged surface: 198.884  Volume: 280.5
  Hydrophobic surface: 368.783  Hydrophilic surface: 140.077
 
 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


MMs01841607
IBS-ZINC02355095