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IBS-ZINC01251368

 MMsINC code: MMs01764247
Type: Neutral
Formula: C27H22N2O5
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(C(O)=O)c2CCCN2C(=O)c3c(cccc3)C2=O)c
c1
InChI:   InChI=1/C27H22N2O5/c30-25-20-9-4-5-10-21(20)26(31)29(25)14-6-11-19-22-15-18(34-16-17-7-2-1-3-8-17)12-13-23(22)28-24(19)27(32)33/h1-5,7-10,12-13,15,28H,6,11,14,16H2,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -6.19637  SlogP: 4.94027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641587  Sterimol/B1: 3.15436  Sterimol/B2: 3.36887  Sterimol/B3: 4.25203
  Sterimol/B4: 11.0582  Sterimol/L: 18.8902 
 
 Surface and Volume Properties
  Accessible surface: 758.358  Positive charged surface: 426.713  Negative charged surface: 327.366  Volume: 421.75
  Hydrophobic surface: 564.143  Hydrophilic surface: 194.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01764248
IBS-ZINC01251368