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PUBCHEM-ZINC06308634

 MMsINC code: MMs03669315
Type: Tautomer
Formula: C18H21NO5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(O)=C1C(=O)CCCC1=O
InChI:   InChI=1/C18H21NO5/c1-18(2)8-14(23)16-10(19-24-15(16)9-18)6-7-13(22)17-11(20)4-3-5-12(17)21/h22H,3-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.6458 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: 0.0637964  Sterimol/B1: 2.1383  Sterimol/B2: 3.85171  Sterimol/B3: 4.87551
  Sterimol/B4: 5.66171  Sterimol/L: 15.4939 
 
 Surface and Volume Properties
  Accessible surface: 538.052  Positive charged surface: 336.257  Negative charged surface: 201.795  Volume: 307.75
  Hydrophobic surface: 374.052  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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Parent related molecule:


MMs03669314
PUBCHEM-ZINC06308634