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PUBCHEM-ZINC02994498

 MMsINC code: MMs02976936
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)=46.4724 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: 0.0340344  Sterimol/B1: 2.20525  Sterimol/B2: 2.50784  Sterimol/B3: 4.24142
  Sterimol/B4: 5.92067  Sterimol/L: 17.8179 
 
 Surface and Volume Properties
  Accessible surface: 566.797  Positive charged surface: 425.973  Negative charged surface: 140.824  Volume: 288
  Hydrophobic surface: 477.464  Hydrophilic surface: 89.333
 
 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:


MMs02976935
PUBCHEM-ZINC02994498