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PUBCHEM-ZINC05409663

 MMsINC code: MMs03260152
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2N(C(C1)CC2)CC#C
InChI:   InChI=1/C19H23NO3/c1-2-10-20-15-8-9-16(20)12-17(11-15)23-19(22)18(13-21)14-6-4-3-5-7-14/h1,3-7,15-18,21H,8-13H2/t15-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.4214  SlogP: 1.93431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834238  Sterimol/B1: 3.31532  Sterimol/B2: 3.63094  Sterimol/B3: 4.1955
  Sterimol/B4: 5.68898  Sterimol/L: 17.2964 
 
 Surface and Volume Properties
  Accessible surface: 585.266  Positive charged surface: 372.017  Negative charged surface: 213.249  Volume: 315.625
  Hydrophobic surface: 496.318  Hydrophilic surface: 88.948
 
 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


MMs03260153
PUBCHEM-ZINC05409663