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PUBCHEM-ZINC05358389

 MMsINC code: MMs03247770
Type: Neutral
Formula: C19H29NO3
SMILES:   O(C)c1ccc(cc1O)CNC(=O)CCCCC\C=C\C(C)C
InChI:   InChI=1/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-18(23-3)17(21)13-16/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -5.01291  SlogP: 4.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276111  Sterimol/B1: 2.45127  Sterimol/B2: 2.72822  Sterimol/B3: 4.67223
  Sterimol/B4: 5.10131  Sterimol/L: 23.5328 
 
 Surface and Volume Properties
  Accessible surface: 686.671  Positive charged surface: 523.241  Negative charged surface: 163.431  Volume: 340.375
  Hydrophobic surface: 522.093  Hydrophilic surface: 164.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.