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NCID-ZINC04771631

 MMsINC code: MMs02402767
Type: Neutral
Formula: C21H20ClNO3
SMILES:   Clc1c2NC=C(C(OCC)=O)C(=O)c2c(cc1)CCc1ccc(cc1)C
InChI:   InChI=1/C21H20ClNO3/c1-3-26-21(25)16-12-23-19-17(22)11-10-15(18(19)20(16)24)9-8-14-6-4-13(2)5-7-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.848 g/mol  logS: -6.35214  SlogP: 4.48876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272486  Sterimol/B1: 2.46333  Sterimol/B2: 2.56997  Sterimol/B3: 3.02328
  Sterimol/B4: 11.3874  Sterimol/L: 15.8773 
 
 Surface and Volume Properties
  Accessible surface: 612.064  Positive charged surface: 350.775  Negative charged surface: 261.289  Volume: 347.125
  Hydrophobic surface: 530.554  Hydrophilic surface: 81.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.