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PUBCHEM-ZINC01408432

 MMsINC code: MMs02801417
Type: Neutral
Formula: C15H19NO2
SMILES:   OC1(CC(N(CC1(O)C)C)c1ccccc1)C#C
InChI:   InChI=1/C15H19NO2/c1-4-15(18)10-13(12-8-6-5-7-9-12)16(3)11-14(15,2)17/h1,5-9,13,17-18H,10-11H2,2-3H3/t13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.44772  SlogP: 1.27401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214695  Sterimol/B1: 2.47249  Sterimol/B2: 4.22992  Sterimol/B3: 5.19677
  Sterimol/B4: 5.50278  Sterimol/L: 12.5506 
 
 Surface and Volume Properties
  Accessible surface: 466.298  Positive charged surface: 296.194  Negative charged surface: 170.104  Volume: 253.75
  Hydrophobic surface: 374.866  Hydrophilic surface: 91.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02801418
PUBCHEM-ZINC01408432