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PUBCHEM-ZINC02994500

 MMsINC code: MMs02976940
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH2+]C(CC)C)c1cc2CCCc2cc1
InChI:   InChI=1/C16H25NO2/c1-3-12(2)17-10-15(18)11-19-16-8-7-13-5-4-6-14(13)9-16/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -3.19248  SlogP: 1.27684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363047  Sterimol/B1: 2.38209  Sterimol/B2: 2.65025  Sterimol/B3: 4.6522
  Sterimol/B4: 5.37697  Sterimol/L: 18.2818 
 
 Surface and Volume Properties
  Accessible surface: 562.242  Positive charged surface: 424.626  Negative charged surface: 137.616  Volume: 288.75
  Hydrophobic surface: 473.47  Hydrophilic surface: 88.772
 
 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:


MMs02976939
PUBCHEM-ZINC02994500