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NCID-ZINC01581035

 MMsINC code: MMs02238465
Type: Neutral
Formula: C17H17NO3
SMILES:   OC(=O)C(CC(C(=O)N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H17NO3/c18-16(19)14(12-7-3-1-4-8-12)11-15(17(20)21)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H2,18,19)(H,20,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.47457  SlogP: 2.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24106  Sterimol/B1: 2.40287  Sterimol/B2: 3.55623  Sterimol/B3: 5.4107
  Sterimol/B4: 7.89451  Sterimol/L: 12.8395 
 
 Surface and Volume Properties
  Accessible surface: 508.378  Positive charged surface: 293.705  Negative charged surface: 214.673  Volume: 275.875
  Hydrophobic surface: 345.208  Hydrophilic surface: 163.17
 
 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


MMs02238466
NCID-ZINC01581035