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PUBCHEM-ZINC06308383

 MMsINC code: MMs03669197
Type: Tautomer
Formula: C18H21NO5
SMILES:   o1nc(c2c1CCCC2=O)CCC(O)=C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C18H21NO5/c1-18(2)8-13(22)17(14(23)9-18)12(21)7-6-10-16-11(20)4-3-5-15(16)24-19-10/h21H,3-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.82357  SlogP: 2.89644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649611  Sterimol/B1: 2.04765  Sterimol/B2: 3.62375  Sterimol/B3: 4.77672
  Sterimol/B4: 6.55105  Sterimol/L: 14.887 
 
 Surface and Volume Properties
  Accessible surface: 541.416  Positive charged surface: 344.825  Negative charged surface: 196.591  Volume: 307.125
  Hydrophobic surface: 377.73  Hydrophilic surface: 163.686
 
 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:


MMs03669195
PUBCHEM-ZINC06308383