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IBS-ZINC02098724

 MMsINC code: MMs01784378
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC(=O)NCCC(O)=O)C1=O
InChI:   InChI=1/C24H21NO6/c1-14-16(7-8-22(26)25-10-9-23(27)28)24(29)31-21-12-20-18(11-17(14)21)19(13-30-20)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -6.79687  SlogP: 4.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330092  Sterimol/B1: 2.53324  Sterimol/B2: 4.28767  Sterimol/B3: 5.35173
  Sterimol/B4: 6.35738  Sterimol/L: 21.4618 
 
 Surface and Volume Properties
  Accessible surface: 701.363  Positive charged surface: 395.432  Negative charged surface: 300.936  Volume: 384.625
  Hydrophobic surface: 488.194  Hydrophilic surface: 213.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01784379
IBS-ZINC02098724