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PUBCHEM-ZINC05195247

 MMsINC code: MMs03222882
Type: Ionized
Formula: C19H26NO3+
SMILES:   O(C(=O)C(O)(C(C)=C)c1ccccc1)C1C2[NH+](C(CC1)CC2)C
InChI:   InChI=1/C19H25NO3/c1-13(2)19(22,14-7-5-4-6-8-14)18(21)23-17-12-10-15-9-11-16(17)20(15)3/h4-8,15-17,22H,1,9-12H2,2-3H3/p+1/t15-,16+,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -3.05551  SlogP: 1.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145499  Sterimol/B1: 2.61029  Sterimol/B2: 3.69084  Sterimol/B3: 5.34335
  Sterimol/B4: 7.19166  Sterimol/L: 14.0246 
 
 Surface and Volume Properties
  Accessible surface: 565.815  Positive charged surface: 399.077  Negative charged surface: 166.737  Volume: 327.75
  Hydrophobic surface: 463.924  Hydrophilic surface: 101.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03222881
PUBCHEM-ZINC05195247