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PUBCHEM-ZINC06308385

 MMsINC code: MMs03669199
Type: Tautomer
Formula: C24H25NO5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C=1C(=O)CC(CC=1O)(C)C
InChI:   InChI=1/C24H25NO5/c1-24(2)12-19(28)23(20(29)13-24)17(26)9-8-16-22-18(27)10-15(11-21(22)30-25-16)14-6-4-3-5-7-14/h3-7,15,28H,8-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.32573  SlogP: 4.29014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394635  Sterimol/B1: 2.15925  Sterimol/B2: 4.10038  Sterimol/B3: 4.95287
  Sterimol/B4: 5.762  Sterimol/L: 20.4157 
 
 Surface and Volume Properties
  Accessible surface: 678.221  Positive charged surface: 388.602  Negative charged surface: 289.618  Volume: 385.25
  Hydrophobic surface: 500.019  Hydrophilic surface: 178.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03669198
PUBCHEM-ZINC06308385