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PUBCHEM-ZINC03650832

 MMsINC code: MMs03033958
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CC=C
InChI:   InChI=1/C15H23NO2/c1-4-5-13-6-8-15(9-7-13)18-11-14(17)10-16-12(2)3/h4,6-9,12,14,16-17H,1,5,10-11H2,2-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -3.12569  SlogP: 2.15277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397742  Sterimol/B1: 2.08491  Sterimol/B2: 3.02608  Sterimol/B3: 4.83009
  Sterimol/B4: 5.29104  Sterimol/L: 17.8659 
 
 Surface and Volume Properties
  Accessible surface: 553.365  Positive charged surface: 375.686  Negative charged surface: 177.679  Volume: 274.75
  Hydrophobic surface: 406.675  Hydrophilic surface: 146.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033959
PUBCHEM-ZINC03650832