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PUBCHEM-ZINC02000232

 MMsINC code: MMs02842564
Type: Ionized
Formula: C16H20NO3+
SMILES:   O(CC(OCC[NH+](C)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO3/c1-17(2)9-10-19-16(18)12-20-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -3.59481  SlogP: 0.9063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308765  Sterimol/B1: 2.14001  Sterimol/B2: 4.06823  Sterimol/B3: 4.44177
  Sterimol/B4: 4.88096  Sterimol/L: 17.8554 
 
 Surface and Volume Properties
  Accessible surface: 562.306  Positive charged surface: 397.644  Negative charged surface: 153.476  Volume: 281.375
  Hydrophobic surface: 461.128  Hydrophilic surface: 101.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02842563
PUBCHEM-ZINC02000232