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ASINEX-ZINC00140998

 MMsINC code: MMs00081684
Type: Neutral
Formula: C15H18ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(CN(CC)CC)c1O
InChI:   InChI=1/C15H18ClNO3/c1-4-17(5-2)8-11-14(19)12(16)7-10-9(3)6-13(18)20-15(10)11/h6-7,19H,4-5,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.766 g/mol  logS: -3.99961  SlogP: 3.4761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145732  Sterimol/B1: 2.87701  Sterimol/B2: 3.05496  Sterimol/B3: 4.68499
  Sterimol/B4: 8.57259  Sterimol/L: 12.3033 
 
 Surface and Volume Properties
  Accessible surface: 505.865  Positive charged surface: 301.788  Negative charged surface: 204.077  Volume: 277.125
  Hydrophobic surface: 375.703  Hydrophilic surface: 130.162
 
 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


MMs00081685
ASINEX-ZINC00140998