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PUBCHEM-ZINC02569702

 MMsINC code: MMs02902516
Type: Neutral
Formula: C16H17NO3
SMILES:   OC(=O)CCC(=O)NC(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H17NO3/c1-11(17-15(18)9-10-16(19)20)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -3.49578  SlogP: 2.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699187  Sterimol/B1: 2.14262  Sterimol/B2: 3.66274  Sterimol/B3: 5.10627
  Sterimol/B4: 6.09336  Sterimol/L: 16.5431 
 
 Surface and Volume Properties
  Accessible surface: 514.343  Positive charged surface: 298.276  Negative charged surface: 206.457  Volume: 265.125
  Hydrophobic surface: 359.53  Hydrophilic surface: 154.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02902517
PUBCHEM-ZINC02569702