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PUBCHEM-ZINC02569703

 MMsINC code: MMs02902518
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.665 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: 0.072115  Sterimol/B1: 2.12488  Sterimol/B2: 3.72083  Sterimol/B3: 5.1617
  Sterimol/B4: 6.0515  Sterimol/L: 16.5087 
 
 Surface and Volume Properties
  Accessible surface: 519.394  Positive charged surface: 295.053  Negative charged surface: 213.992  Volume: 264
  Hydrophobic surface: 368.029  Hydrophilic surface: 151.365
 
 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


MMs02902519
PUBCHEM-ZINC02569703