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FDA-ZINC03831180

 MMsINC code: MMs01727103
Type: Ionized
Formula: C19H22NO3+
SMILES:   O1C2C34C(C([NH+](CC3)CC=C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C19H21NO3/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/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -2.11911  SlogP: 0.33717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228901  Sterimol/B1: 3.14313  Sterimol/B2: 4.8206  Sterimol/B3: 5.05807
  Sterimol/B4: 5.31641  Sterimol/L: 13.8773 
 
 Surface and Volume Properties
  Accessible surface: 513.263  Positive charged surface: 359.963  Negative charged surface: 153.3  Volume: 302.625
  Hydrophobic surface: 336.599  Hydrophilic surface: 176.664
 
 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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MMs01727102
FDA-ZINC03831180