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IBS-ZINC05054173

 MMsINC code: MMs01919752
Type: Neutral
Formula: C13H14ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(CN(C)C)c1O
InChI:   InChI=1/C13H14ClNO3/c1-7-4-11(16)18-13-8(7)5-10(14)12(17)9(13)6-15(2)3/h4-5,17H,6H2,1-3H3

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Potential Energy
Epot(MMFF94)=71.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.712 g/mol  logS: -3.34519  SlogP: 2.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762539  Sterimol/B1: 3.15969  Sterimol/B2: 3.21657  Sterimol/B3: 5.07636
  Sterimol/B4: 6.41415  Sterimol/L: 12.501 
 
 Surface and Volume Properties
  Accessible surface: 459.993  Positive charged surface: 284.84  Negative charged surface: 175.153  Volume: 239.625
  Hydrophobic surface: 365.84  Hydrophilic surface: 94.153
 
 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


MMs01919753
IBS-ZINC05054173