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PUBCHEM-ZINC03752474

 MMsINC code: MMs03070234
Type: Neutral
Formula: C19H19NO3
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cccc2C)c1CC(O)=O
InChI:   InChI=1/C19H19NO3/c1-3-23-16-10-5-4-8-14(16)19-15(11-17(21)22)13-9-6-7-12(2)18(13)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.63889  SlogP: 4.16909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33474  Sterimol/B1: 2.15041  Sterimol/B2: 2.25043  Sterimol/B3: 7.92344
  Sterimol/B4: 8.44557  Sterimol/L: 13.3483 
 
 Surface and Volume Properties
  Accessible surface: 559.166  Positive charged surface: 346.102  Negative charged surface: 209.606  Volume: 304.75
  Hydrophobic surface: 434.613  Hydrophilic surface: 124.553
 
 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


MMs03070235
PUBCHEM-ZINC03752474