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IBS-ZINC02387612

 MMsINC code: MMs01848633
Type: Neutral
Formula: C18H20ClNO6
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)CCNC(OC(C)(C)C)=O
InChI:   InChI=1/C18H20ClNO6/c1-10-7-16(22)24-13-9-14(12(19)8-11(10)13)25-15(21)5-6-20-17(23)26-18(2,3)4/h7-9H,5-6H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=69.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.812 g/mol  logS: -5.29479  SlogP: 3.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392289  Sterimol/B1: 2.66432  Sterimol/B2: 2.84829  Sterimol/B3: 4.45436
  Sterimol/B4: 6.47941  Sterimol/L: 20.0875 
 
 Surface and Volume Properties
  Accessible surface: 646.182  Positive charged surface: 369.275  Negative charged surface: 276.907  Volume: 342.125
  Hydrophobic surface: 452.644  Hydrophilic surface: 193.538
 
 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: no related molecules available.