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CHEMSTAR-ZINC04131682

 MMsINC code: MMs01108137
Type: Neutral
Formula: C29H19Cl2NO7
SMILES:   Clc1cc(Cl)ccc1C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)
c1c(cccc1)C2=O
InChI:   InChI=1/C29H19Cl2NO7/c1-2-38-28(37)14-7-10-16(11-8-14)32-26(35)21-22(27(32)36)29(24(33)17-5-3-4-6-18(17)25(29)34)39-23(21)19-12-9-15(30)13-20(19)31/h3-13,21-23H,2H2,1H3/t21-,22+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=144.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.377 g/mol  logS: -8.31999  SlogP: 4.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810597  Sterimol/B1: 3.57912  Sterimol/B2: 5.3807  Sterimol/B3: 5.83697
  Sterimol/B4: 10.2034  Sterimol/L: 17.9595 
 
 Surface and Volume Properties
  Accessible surface: 776.809  Positive charged surface: 359.986  Negative charged surface: 416.823  Volume: 472
  Hydrophobic surface: 611.086  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.