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PUBCHEM-ZINC01066794

 MMsINC code: MMs02763452
Type: Neutral
Formula: C19H23NO3
SMILES:   O1CCCC1Cn1c(ccc1CCC(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H23NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h4-8,10,17H,2-3,9,11-13H2,1H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.35194  SlogP: 3.92609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125142  Sterimol/B1: 2.90158  Sterimol/B2: 4.1839  Sterimol/B3: 4.77704
  Sterimol/B4: 7.06235  Sterimol/L: 16.2603 
 
 Surface and Volume Properties
  Accessible surface: 578.544  Positive charged surface: 388.672  Negative charged surface: 189.872  Volume: 316.875
  Hydrophobic surface: 471.276  Hydrophilic surface: 107.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02763453
PUBCHEM-ZINC01066794