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PUBCHEM-ZINC03834195

 MMsINC code: MMs03077547
Type: Neutral
Formula: C18H18N2O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/c1[nH]c(C)c(CCC(O)=O)c1C
InChI:   InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -2.97547  SlogP: 3.14141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058253  Sterimol/B1: 2.52682  Sterimol/B2: 2.79377  Sterimol/B3: 4.43416
  Sterimol/B4: 6.89071  Sterimol/L: 16.5491 
 
 Surface and Volume Properties
  Accessible surface: 542.779  Positive charged surface: 319.186  Negative charged surface: 223.593  Volume: 296
  Hydrophobic surface: 348.073  Hydrophilic surface: 194.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03077548
PUBCHEM-ZINC03834195