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PUBCHEM-ZINC02020510

 MMsINC code: MMs02855838
Type: Ionized
Formula: C16H22NO3+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[NH2+]C(C1)CC2
InChI:   InChI=1/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/p+1/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -2.34741  SlogP: 0.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147208  Sterimol/B1: 2.77607  Sterimol/B2: 3.54698  Sterimol/B3: 4.30432
  Sterimol/B4: 5.50089  Sterimol/L: 14.0955 
 
 Surface and Volume Properties
  Accessible surface: 511.252  Positive charged surface: 357.914  Negative charged surface: 153.337  Volume: 278.625
  Hydrophobic surface: 406.625  Hydrophilic surface: 104.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02855837
PUBCHEM-ZINC02020510