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IBS-ZINC02428901

 MMsINC code: MMs01861101
Type: Neutral
Formula: C20H18ClNO3
SMILES:   Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C20H18ClNO3/c1-12-3-5-14(6-4-12)9-22-10-16-19-15(13(2)7-18(23)25-19)8-17(21)20(16)24-11-22/h3-8H,9-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.821 g/mol  logS: -5.85368  SlogP: 4.85562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523078  Sterimol/B1: 2.81126  Sterimol/B2: 4.5792  Sterimol/B3: 5.22662
  Sterimol/B4: 5.91112  Sterimol/L: 18.0726 
 
 Surface and Volume Properties
  Accessible surface: 599.521  Positive charged surface: 333.973  Negative charged surface: 265.549  Volume: 327.625
  Hydrophobic surface: 512.076  Hydrophilic surface: 87.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.