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OAKWOOD-ZINC02582934

 MMsINC code: MMs02547112
Type: Neutral
Formula: C14H19NO4
SMILES:   O(C(C)(C)C)C(=O)Nc1c(cc(cc1C)C)C(O)=O
InChI:   InChI=1/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -3.24921  SlogP: 3.34864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786807  Sterimol/B1: 2.97707  Sterimol/B2: 3.6516  Sterimol/B3: 3.82756
  Sterimol/B4: 6.68068  Sterimol/L: 14.3984 
 
 Surface and Volume Properties
  Accessible surface: 501.345  Positive charged surface: 324.437  Negative charged surface: 176.908  Volume: 258.5
  Hydrophobic surface: 336.189  Hydrophilic surface: 165.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02547113
OAKWOOD-ZINC02582934