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IBS-ZINC02426357

 MMsINC code: MMs01860251
Type: Neutral
Formula: C20H17Cl2NO3
SMILES:   Clc1ccccc1CN1Cc2c(OC1)c(Cl)cc1c2OC(=O)C(C)=C1C
InChI:   InChI=1/C20H17Cl2NO3/c1-11-12(2)20(24)26-18-14(11)7-17(22)19-15(18)9-23(10-25-19)8-13-5-3-4-6-16(13)21/h3-7H,8-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.266 g/mol  logS: -6.131  SlogP: 5.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545097  Sterimol/B1: 3.88447  Sterimol/B2: 3.90064  Sterimol/B3: 4.90606
  Sterimol/B4: 6.15339  Sterimol/L: 17.1744 
 
 Surface and Volume Properties
  Accessible surface: 600.537  Positive charged surface: 308.7  Negative charged surface: 291.837  Volume: 338.375
  Hydrophobic surface: 525.545  Hydrophilic surface: 74.992
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.