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PUBCHEM-ZINC05353303

 MMsINC code: MMs03246076
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C=1CCCC=1
InChI:   InChI=1/C18H27NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-8,10-11,15,19-20H,4-5,9,12-13H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.50067  SlogP: 2.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584407  Sterimol/B1: 2.22553  Sterimol/B2: 4.90051  Sterimol/B3: 5.63002
  Sterimol/B4: 5.66906  Sterimol/L: 15.2976 
 
 Surface and Volume Properties
  Accessible surface: 587.04  Positive charged surface: 425.551  Negative charged surface: 161.49  Volume: 319.375
  Hydrophobic surface: 490.084  Hydrophilic surface: 96.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03246075
PUBCHEM-ZINC05353303