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PUBCHEM-ZINC00999057

 MMsINC code: MMs02753069
Type: Neutral
Formula: C26H20ClNO3
SMILES:   Clc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(O)C)C2=O)cc1
InChI:   InChI=1/C26H20ClNO3/c1-14(29)26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(31)28(24(22)30)16-12-10-15(27)11-13-16/h2-14,21-23,29H,1H3/t14-,21-,22+,23-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=158.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.903 g/mol  logS: -5.91627  SlogP: 4.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243898  Sterimol/B1: 2.22663  Sterimol/B2: 4.35357  Sterimol/B3: 5.06846
  Sterimol/B4: 8.33581  Sterimol/L: 17.0907 
 
 Surface and Volume Properties
  Accessible surface: 614.026  Positive charged surface: 301.448  Negative charged surface: 312.578  Volume: 385.625
  Hydrophobic surface: 517.599  Hydrophilic surface: 96.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.