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PUBCHEM-ZINC04098585

 MMsINC code: MMs03091099
Type: Ionized
Formula: C18H26NO2+
SMILES:   OC(CC1[NH+](C)C(CC=C1)CC(=O)c1ccccc1)CC
InChI:   InChI=1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -2.51  SlogP: 1.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131351  Sterimol/B1: 2.1023  Sterimol/B2: 3.45104  Sterimol/B3: 5.24191
  Sterimol/B4: 7.11547  Sterimol/L: 15.3223 
 
 Surface and Volume Properties
  Accessible surface: 559.82  Positive charged surface: 392.509  Negative charged surface: 167.311  Volume: 311.5
  Hydrophobic surface: 453.845  Hydrophilic surface: 105.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03091098
PUBCHEM-ZINC04098585