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PUBCHEM-ZINC02009197

 MMsINC code: MMs02848116
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.026 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: 0.130773  Sterimol/B1: 1.969  Sterimol/B2: 3.45159  Sterimol/B3: 4.35947
  Sterimol/B4: 8.57904  Sterimol/L: 15.5699 
 
 Surface and Volume Properties
  Accessible surface: 554.609  Positive charged surface: 378.721  Negative charged surface: 175.888  Volume: 314
  Hydrophobic surface: 492.009  Hydrophilic surface: 62.6
 
 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


MMs02848117
PUBCHEM-ZINC02009197