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PUBCHEM-ZINC05760515

 MMsINC code: MMs03373928
Type: Ionized
Formula: C16H22NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2c(cccc2)c(O)cc1
InChI:   InChI=1/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -3.14562  SlogP: 1.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455947  Sterimol/B1: 3.2638  Sterimol/B2: 3.68181  Sterimol/B3: 4.26685
  Sterimol/B4: 5.915  Sterimol/L: 16.5005 
 
 Surface and Volume Properties
  Accessible surface: 545.733  Positive charged surface: 361.821  Negative charged surface: 172.916  Volume: 284
  Hydrophobic surface: 419.165  Hydrophilic surface: 126.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03373927
PUBCHEM-ZINC05760515