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CHEMSTAR-ZINC04182197

 MMsINC code: MMs01111006
Type: Neutral
Formula: C27H17Cl2NO5
SMILES:   Clc1ccc(Cl)cc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccc(cc2
)C)C1=O
InChI:   InChI=1/C27H17Cl2NO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)19-12-15(28)10-11-18(19)29)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=145.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.341 g/mol  logS: -8.08497  SlogP: 5.09242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163921  Sterimol/B1: 4.11848  Sterimol/B2: 5.45291  Sterimol/B3: 7.67855
  Sterimol/B4: 7.78194  Sterimol/L: 14.6638 
 
 Surface and Volume Properties
  Accessible surface: 705.561  Positive charged surface: 308.88  Negative charged surface: 396.682  Volume: 430
  Hydrophobic surface: 601.771  Hydrophilic surface: 103.79
 
 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.