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PUBCHEM-ZINC05194670

 MMsINC code: MMs03222806
Type: Neutral
Formula: C21H25NO3
SMILES:   O(C(=O)C(O)(C#CC(C)=C)c1ccccc1)C1C2N(C(CC1)CC2)C
InChI:   InChI=1/C21H25NO3/c1-15(2)13-14-21(24,16-7-5-4-6-8-16)20(23)25-19-12-10-17-9-11-18(19)22(17)3/h4-8,17-19,24H,1,9-12H2,2-3H3/t17-,18+,19+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.94849  SlogP: 2.93361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112  Sterimol/B1: 1.969  Sterimol/B2: 3.94776  Sterimol/B3: 4.07304
  Sterimol/B4: 10.3829  Sterimol/L: 15.783 
 
 Surface and Volume Properties
  Accessible surface: 634.032  Positive charged surface: 416.289  Negative charged surface: 217.743  Volume: 350.375
  Hydrophobic surface: 536.477  Hydrophilic surface: 97.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03222807
PUBCHEM-ZINC05194670