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PUBCHEM-ZINC03609871

 MMsINC code: MMs03021590
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH2+]C(CC)C)c1ccccc1C1CC1
InChI:   InChI=1/C16H25NO2/c1-3-12(2)17-10-14(18)11-19-16-7-5-4-6-15(16)13-8-9-13/h4-7,12-14,17-18H,3,8-11H2,1-2H3/p+1/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.92033  SlogP: 1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649223  Sterimol/B1: 2.11417  Sterimol/B2: 4.45615  Sterimol/B3: 5.20073
  Sterimol/B4: 5.77011  Sterimol/L: 16.2606 
 
 Surface and Volume Properties
  Accessible surface: 557.142  Positive charged surface: 401.684  Negative charged surface: 155.458  Volume: 292
  Hydrophobic surface: 458.199  Hydrophilic surface: 98.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03021589
PUBCHEM-ZINC03609871