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CHEMSTAR-ZINC01004768

 MMsINC code: MMs01077088
Type: Neutral
Formula: C27H17Cl2NO5
SMILES:   Clc1c(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=O)
cccc1Cl
InChI:   InChI=1/C27H17Cl2NO5/c1-13-9-11-14(12-10-13)22-19-20(26(34)30(25(19)33)18-8-4-7-17(28)21(18)29)27(35-22)23(31)15-5-2-3-6-16(15)24(27)32/h2-12,19-20,22H,1H3/t19-,20-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.933 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: 0.119367  Sterimol/B1: 3.44015  Sterimol/B2: 5.27986  Sterimol/B3: 7.3309
  Sterimol/B4: 7.70221  Sterimol/L: 15.5621 
 
 Surface and Volume Properties
  Accessible surface: 704.996  Positive charged surface: 311.157  Negative charged surface: 393.838  Volume: 427.375
  Hydrophobic surface: 607.987  Hydrophilic surface: 97.009
 
 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.