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CHEMSTAR-ZINC04119475

 MMsINC code: MMs01106458
Type: Neutral
Formula: C27H17Cl2NO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(Cl)cc3)C2=
O)ccc1C
InChI:   InChI=1/C27H17Cl2NO5/c1-13-6-11-16(12-19(13)29)30-25(33)20-21(26(30)34)27(35-22(20)14-7-9-15(28)10-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3/t20-,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=131.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.341 g/mol  logS: -7.77152  SlogP: 5.09242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110561  Sterimol/B1: 3.41781  Sterimol/B2: 5.38113  Sterimol/B3: 6.338
  Sterimol/B4: 8.96571  Sterimol/L: 15.5253 
 
 Surface and Volume Properties
  Accessible surface: 711.068  Positive charged surface: 295.294  Negative charged surface: 415.773  Volume: 425.875
  Hydrophobic surface: 598.994  Hydrophilic surface: 112.074
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.