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KEYORGANICS-ZINC02389141

 MMsINC code: MMs02110147
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C16H23NO4/c1-5-11-6-8-12(9-7-11)13(10-14(18)19)17-15(20)21-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.45636  SlogP: 3.38497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740234  Sterimol/B1: 2.84103  Sterimol/B2: 3.44342  Sterimol/B3: 3.98732
  Sterimol/B4: 7.00645  Sterimol/L: 16.6048 
 
 Surface and Volume Properties
  Accessible surface: 561.751  Positive charged surface: 370.666  Negative charged surface: 191.084  Volume: 294.625
  Hydrophobic surface: 370.41  Hydrophilic surface: 191.341
 
 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


MMs02110148
KEYORGANICS-ZINC02389141