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CHEMSTAR-ZINC04091214

 MMsINC code: MMs01101844
Type: Neutral
Formula: C29H20ClNO7
SMILES:   Clc1ccc(cc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)c1
c(cccc1)C2=O
InChI:   InChI=1/C29H20ClNO7/c1-2-37-28(36)16-9-13-18(14-10-16)31-26(34)21-22(27(31)35)29(38-23(21)15-7-11-17(30)12-8-15)24(32)19-5-3-4-6-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=142.977 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: 0.0673971  Sterimol/B1: 3.84501  Sterimol/B2: 5.31383  Sterimol/B3: 6.44858
  Sterimol/B4: 8.75015  Sterimol/L: 19.3328 
 
 Surface and Volume Properties
  Accessible surface: 776.227  Positive charged surface: 381.573  Negative charged surface: 394.654  Volume: 455.25
  Hydrophobic surface: 602.906  Hydrophilic surface: 173.321
 
 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.