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PUBCHEM-ZINC04102208

 MMsINC code: MMs03091700
Type: Ionized
Formula: C16H18NO3+
SMILES:   O1C2C34C(C([NH2+]CC3)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.324 g/mol  logS: -1.49193  SlogP: -0.17033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440434  Sterimol/B1: 2.77094  Sterimol/B2: 3.16062  Sterimol/B3: 5.1462
  Sterimol/B4: 7.38282  Sterimol/L: 10.2291 
 
 Surface and Volume Properties
  Accessible surface: 442.004  Positive charged surface: 329.409  Negative charged surface: 112.595  Volume: 252.875
  Hydrophobic surface: 279.861  Hydrophilic surface: 162.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03091699
PUBCHEM-ZINC04102208