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PUBCHEM-ZINC04127992

 MMsINC code: MMs03093318
Type: Neutral
Formula: C17H25NO3
SMILES:   OC(=O)C(CC(C(=O)Nc1ccccc1C(C)(C)C)C)C
InChI:   InChI=1/C17H25NO3/c1-11(10-12(2)16(20)21)15(19)18-14-9-7-6-8-13(14)17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -3.65809  SlogP: 3.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854505  Sterimol/B1: 2.05739  Sterimol/B2: 3.99353  Sterimol/B3: 5.32716
  Sterimol/B4: 6.01674  Sterimol/L: 14.648 
 
 Surface and Volume Properties
  Accessible surface: 539.388  Positive charged surface: 335.11  Negative charged surface: 204.277  Volume: 300.75
  Hydrophobic surface: 354.762  Hydrophilic surface: 184.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03093319
PUBCHEM-ZINC04127992