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PUBCHEM-ZINC05194483

 MMsINC code: MMs03222756
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C(=O)C(O)(C#CC)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C19H23NO3/c1-3-11-19(22,14-7-5-4-6-8-14)18(21)23-17-12-15-9-10-16(13-17)20(15)2/h4-8,15-17,22H,9-10,12-13H2,1-2H3/t15-,16+,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.81577  SlogP: 2.37741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117173  Sterimol/B1: 2.12792  Sterimol/B2: 4.03407  Sterimol/B3: 4.25191
  Sterimol/B4: 8.81379  Sterimol/L: 15.2398 
 
 Surface and Volume Properties
  Accessible surface: 581.387  Positive charged surface: 392.089  Negative charged surface: 189.299  Volume: 318.375
  Hydrophobic surface: 504.289  Hydrophilic surface: 77.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03222757
PUBCHEM-ZINC05194483