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CHEMSTAR-ZINC04119473

 MMsINC code: MMs01106456
Type: Neutral
Formula: C28H20ClNO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=O
)ccc1C
InChI:   InChI=1/C28H20ClNO5/c1-14-7-10-16(11-8-14)23-21-22(27(34)30(26(21)33)17-12-9-15(2)20(29)13-17)28(35-23)24(31)18-5-3-4-6-19(18)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=141.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.923 g/mol  logS: -7.51115  SlogP: 4.74744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114247  Sterimol/B1: 2.22496  Sterimol/B2: 2.57714  Sterimol/B3: 5.81848
  Sterimol/B4: 13.4751  Sterimol/L: 15.3599 
 
 Surface and Volume Properties
  Accessible surface: 708.916  Positive charged surface: 348.97  Negative charged surface: 359.946  Volume: 427.75
  Hydrophobic surface: 604.2  Hydrophilic surface: 104.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.