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PUBCHEM-ZINC06308631

 MMsINC code: MMs03669313
Type: Tautomer
Formula: C24H25NO5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(O)=C1C(=O)CC(CC1=O)c1ccccc1
InChI:   InChI=1/C24H25NO5/c1-24(2)12-20(29)22-16(25-30-21(22)13-24)8-9-17(26)23-18(27)10-15(11-19(23)28)14-6-4-3-5-7-14/h3-7,15,26H,8-13H2,1-2H3/b23-17-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=102.814 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: 0.070865  Sterimol/B1: 2.02133  Sterimol/B2: 4.12844  Sterimol/B3: 5.76516
  Sterimol/B4: 7.17004  Sterimol/L: 16.7648 
 
 Surface and Volume Properties
  Accessible surface: 646.3  Positive charged surface: 382.151  Negative charged surface: 264.149  Volume: 387
  Hydrophobic surface: 482.3  Hydrophilic surface: 164
 
 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: 1
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MMs03669312
PUBCHEM-ZINC06308631