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CHEMSTAR-ZINC04131722

 MMsINC code: MMs01108152
Type: Neutral
Formula: C29H20ClNO7
SMILES:   Clc1ccccc1C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)c1c(
cccc1)C2=O
InChI:   InChI=1/C29H20ClNO7/c1-2-37-28(36)15-11-13-16(14-12-15)31-26(34)21-22(27(31)35)29(38-23(21)19-9-5-6-10-20(19)30)24(32)17-7-3-4-8-18(17)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=147.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.932 g/mol  logS: -7.5857  SlogP: 4.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794318  Sterimol/B1: 3.55082  Sterimol/B2: 5.31033  Sterimol/B3: 5.7856
  Sterimol/B4: 9.41088  Sterimol/L: 17.9678 
 
 Surface and Volume Properties
  Accessible surface: 750.984  Positive charged surface: 382.809  Negative charged surface: 368.175  Volume: 456.125
  Hydrophobic surface: 585.261  Hydrophilic surface: 165.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.