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CHEMBRIDGE-ZINC00461216

 MMsINC code: MMs00622947
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)c1cccc(NC(=O)CCC2CCCCC2)c1C
InChI:   InChI=1/C17H23NO3/c1-12-14(17(20)21)8-5-9-15(12)18-16(19)11-10-13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -4.91525  SlogP: 3.99222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278647  Sterimol/B1: 2.10122  Sterimol/B2: 2.8464  Sterimol/B3: 3.49207
  Sterimol/B4: 6.76765  Sterimol/L: 17.9312 
 
 Surface and Volume Properties
  Accessible surface: 547.969  Positive charged surface: 385.11  Negative charged surface: 162.859  Volume: 293.125
  Hydrophobic surface: 427.524  Hydrophilic surface: 120.445
 
 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


MMs00622948
CHEMBRIDGE-ZINC00461216