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PUBCHEM-ZINC05760441

 MMsINC code: MMs03373855
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(CC(O)CC[NH2+]C(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO2/c1-13(2)18-11-10-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -3.70934  SlogP: 1.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228877  Sterimol/B1: 2.4168  Sterimol/B2: 3.9801  Sterimol/B3: 4.50109
  Sterimol/B4: 5.59508  Sterimol/L: 18.2555 
 
 Surface and Volume Properties
  Accessible surface: 566.489  Positive charged surface: 382.02  Negative charged surface: 174.096  Volume: 295
  Hydrophobic surface: 472.978  Hydrophilic surface: 93.511
 
 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:


MMs03373854
PUBCHEM-ZINC05760441