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PUBCHEM-ZINC02009183

 MMsINC code: MMs02848102
Type: Neutral
Formula: C19H25NO3
SMILES:   O(C(=O)C(O)(C#CCCC)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C19H25NO3/c1-3-4-8-13-19(22,16-9-6-5-7-10-16)18(21)23-17-11-14-20(2)15-12-17/h5-7,9-10,17,22H,3-4,11-12,14-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -4.29383  SlogP: 2.62661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950524  Sterimol/B1: 2.52025  Sterimol/B2: 3.15413  Sterimol/B3: 4.59855
  Sterimol/B4: 10.6441  Sterimol/L: 16.783 
 
 Surface and Volume Properties
  Accessible surface: 626.345  Positive charged surface: 461.279  Negative charged surface: 165.066  Volume: 330.75
  Hydrophobic surface: 527.488  Hydrophilic surface: 98.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02848103
PUBCHEM-ZINC02009183