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PUBCHEM-ZINC06308628

 MMsINC code: MMs03669311
Type: Tautomer
Formula: C20H25NO5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(O)=C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H25NO5/c1-19(2)8-14(24)18(15(25)9-19)12(22)6-5-11-17-13(23)7-20(3,4)10-16(17)26-21-11/h22H,5-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=93.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.85401  SlogP: 3.53254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0709022  Sterimol/B1: 2.88329  Sterimol/B2: 3.53352  Sterimol/B3: 3.64892
  Sterimol/B4: 7.20554  Sterimol/L: 15.4492 
 
 Surface and Volume Properties
  Accessible surface: 577.14  Positive charged surface: 360.413  Negative charged surface: 216.726  Volume: 342.125
  Hydrophobic surface: 390.031  Hydrophilic surface: 187.109
 
 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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Parent related molecule:


MMs03669310
PUBCHEM-ZINC06308628