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NCID-ZINC05707076

 MMsINC code: MMs02487915
Type: Neutral
Formula: C30H27N3O9
SMILES:   Oc1c(cccc1O)C(=O)NCc1cc(cc(c1)CNC(=O)c1cccc(O)c1O)CNC(=O)c1c
ccc(O)c1O
InChI:   InChI=1/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.558 g/mol  logS: -4.95527  SlogP: 3.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930979  Sterimol/B1: 2.60789  Sterimol/B2: 5.91626  Sterimol/B3: 8.96763
  Sterimol/B4: 9.37585  Sterimol/L: 19.7244 
 
 Surface and Volume Properties
  Accessible surface: 939.196  Positive charged surface: 578.002  Negative charged surface: 361.193  Volume: 508.875
  Hydrophobic surface: 546.164  Hydrophilic surface: 393.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.