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PUBCHEM-ZINC05967192

 MMsINC code: MMs03466986
Type: Ionized
Formula: C21H30NO3+
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC2[NH+](C(C1)CC2)C
InChI:   InChI=1/C21H29NO3/c1-22-17-11-12-18(22)14-19(13-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/p+1/t17-,18+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.475 g/mol  logS: -4.20148  SlogP: 2.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123396  Sterimol/B1: 3.29422  Sterimol/B2: 4.39989  Sterimol/B3: 5.28153
  Sterimol/B4: 5.78778  Sterimol/L: 15.3901 
 
 Surface and Volume Properties
  Accessible surface: 605.747  Positive charged surface: 450.19  Negative charged surface: 155.557  Volume: 356.625
  Hydrophobic surface: 537.734  Hydrophilic surface: 68.013
 
 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:


MMs03466985
PUBCHEM-ZINC05967192