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CHEMSTAR-ZINC04211175

 MMsINC code: MMs01111812
Type: Neutral
Formula: C28H20ClNO6
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=O
)c(OC)cc1
InChI:   InChI=1/C28H20ClNO6/c1-14-7-9-15(10-8-14)23-21-22(28(36-23)24(31)17-5-3-4-6-18(17)25(28)32)27(34)30(26(21)33)19-13-16(29)11-12-20(19)35-2/h3-13,21-23H,1-2H3/t21-,22+,23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.922 g/mol  logS: -7.40106  SlogP: 4.44762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162041  Sterimol/B1: 2.65082  Sterimol/B2: 5.04885  Sterimol/B3: 5.08689
  Sterimol/B4: 11.8646  Sterimol/L: 15.4594 
 
 Surface and Volume Properties
  Accessible surface: 729.107  Positive charged surface: 382.262  Negative charged surface: 346.845  Volume: 439.625
  Hydrophobic surface: 621.13  Hydrophilic surface: 107.977
 
 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.