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PUBCHEM-ZINC06308383

 MMsINC code: MMs03669196
Type: Tautomer
Formula: C18H21NO5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1C(=O)CC(CC=1O)(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/h22H,3-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=67.3426 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: 0.0628903  Sterimol/B1: 2.66517  Sterimol/B2: 2.80299  Sterimol/B3: 4.46041
  Sterimol/B4: 5.65643  Sterimol/L: 16.5981 
 
 Surface and Volume Properties
  Accessible surface: 561.734  Positive charged surface: 344.225  Negative charged surface: 217.508  Volume: 307.375
  Hydrophobic surface: 384.002  Hydrophilic surface: 177.732
 
 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