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CHEMBRIDGE-ZINC01066255

 MMsINC code: MMs00657053
Type: Neutral
Formula: C17H17NO3
SMILES:   OC(=O)c1cc(NC(=O)CCc2ccccc2)c(cc1)C
InChI:   InChI=1/C17H17NO3/c1-12-7-9-14(17(20)21)11-15(12)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.42813  SlogP: 3.26449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405284  Sterimol/B1: 2.10983  Sterimol/B2: 3.26273  Sterimol/B3: 3.79958
  Sterimol/B4: 8.14029  Sterimol/L: 16.5248 
 
 Surface and Volume Properties
  Accessible surface: 542.422  Positive charged surface: 319.359  Negative charged surface: 223.063  Volume: 277.75
  Hydrophobic surface: 414.997  Hydrophilic surface: 127.425
 
 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


MMs00657054
CHEMBRIDGE-ZINC01066255