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CHEMBRIDGE-ZINC02880217

 MMsINC code: MMs00733336
Type: Ionized
Formula: C17H22NO3+
SMILES:   O(c1cc(OCC[NH2+]CC(O)C)ccc1)c1ccccc1
InChI:   InChI=1/C17H21NO3/c1-14(19)13-18-10-11-20-16-8-5-9-17(12-16)21-15-6-3-2-4-7-15/h2-9,12,14,18-19H,10-11,13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.08519  SlogP: 1.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090037  Sterimol/B1: 3.13766  Sterimol/B2: 3.45339  Sterimol/B3: 4.44779
  Sterimol/B4: 8.68683  Sterimol/L: 13.8085 
 
 Surface and Volume Properties
  Accessible surface: 586.442  Positive charged surface: 409.556  Negative charged surface: 176.885  Volume: 299.375
  Hydrophobic surface: 500.272  Hydrophilic surface: 86.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00733335
CHEMBRIDGE-ZINC02880217