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IBS-ZINC04340551

 MMsINC code: MMs01885440
Type: Neutral
Formula: C14H14ClNO4
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCOCC2)cc1O
InChI:   InChI=1/C14H14ClNO4/c15-11-6-10-9(8-16-1-3-19-4-2-16)5-14(18)20-13(10)7-12(11)17/h5-7,17H,1-4,8H2

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Potential Energy
Epot(MMFF94)=99.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.722 g/mol  logS: -3.3423  SlogP: 1.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130133  Sterimol/B1: 3.20896  Sterimol/B2: 3.53007  Sterimol/B3: 3.66682
  Sterimol/B4: 8.00483  Sterimol/L: 12.9201 
 
 Surface and Volume Properties
  Accessible surface: 471.068  Positive charged surface: 290.731  Negative charged surface: 180.337  Volume: 253.625
  Hydrophobic surface: 339.458  Hydrophilic surface: 131.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01885441
IBS-ZINC04340551