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PUBCHEM-ZINC04102401

 MMsINC code: MMs03091867
Type: Ionized
Formula: C16H18NO3+
SMILES:   O1c2c(OC1)cc1c(C34C([NH+](CC3)C1)CC(O)C=C4)c2
InChI:   InChI=1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.324 g/mol  logS: -2.12453  SlogP: 0.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166786  Sterimol/B1: 3.01993  Sterimol/B2: 3.35761  Sterimol/B3: 4.77693
  Sterimol/B4: 5.91374  Sterimol/L: 13.2282 
 
 Surface and Volume Properties
  Accessible surface: 460.695  Positive charged surface: 353.352  Negative charged surface: 107.343  Volume: 256.625
  Hydrophobic surface: 315.735  Hydrophilic surface: 144.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03091866
PUBCHEM-ZINC04102401