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KEYORGANICS-ZINC02585832

 MMsINC code: MMs02111164
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C15H21NO4/c1-10-6-5-7-11(8-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.94114  SlogP: 3.13102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114831  Sterimol/B1: 2.47214  Sterimol/B2: 2.85407  Sterimol/B3: 5.59493
  Sterimol/B4: 6.6823  Sterimol/L: 14.9358 
 
 Surface and Volume Properties
  Accessible surface: 536.432  Positive charged surface: 344.364  Negative charged surface: 192.069  Volume: 277.125
  Hydrophobic surface: 365.239  Hydrophilic surface: 171.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02111165
KEYORGANICS-ZINC02585832