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PUBCHEM-ZINC05409660

 MMsINC code: MMs03260151
Type: Ionized
Formula: C19H20NO3+
SMILES:   O1C2C34C(C([NH+](CC3)CC#C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C19H19NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h1,3-6,12-13,15,18,21-22H,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -2.54153  SlogP: -0.215622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258969  Sterimol/B1: 3.14949  Sterimol/B2: 4.203  Sterimol/B3: 5.21238
  Sterimol/B4: 6.0023  Sterimol/L: 13.749 
 
 Surface and Volume Properties
  Accessible surface: 506.155  Positive charged surface: 328.418  Negative charged surface: 177.737  Volume: 299
  Hydrophobic surface: 358.701  Hydrophilic surface: 147.454
 
 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:


MMs03260150
PUBCHEM-ZINC05409660