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PUBCHEM-ZINC02694336

 MMsINC code: MMs02910842
Type: Ionized
Formula: C20H36NO2+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C20H35NO2/c1-15(2)17-10-8-9-11-18(17)23-13-16(22)12-21-20(6,7)14-19(3,4)5/h8-11,15-16,21-22H,12-14H2,1-7H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.513 g/mol  logS: -4.89524  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594631  Sterimol/B1: 2.54687  Sterimol/B2: 2.7583  Sterimol/B3: 4.94463
  Sterimol/B4: 7.33979  Sterimol/L: 17.5354 
 
 Surface and Volume Properties
  Accessible surface: 654.74  Positive charged surface: 468.771  Negative charged surface: 185.969  Volume: 367.875
  Hydrophobic surface: 514.933  Hydrophilic surface: 139.807
 
 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:


MMs02910841
PUBCHEM-ZINC02694336