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NCID-ZINC05699865

 MMsINC code: MMs02486409
Type: Ionized
Formula: C18H24NO4+
SMILES:   O1C2C34CC[NH+](C(Cc5c3c1c(OC)cc5)C4(O)CCC2O)C
InChI:   InChI=1/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/p+1/t11-,13+,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -1.97391  SlogP: -0.57713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231821  Sterimol/B1: 2.33974  Sterimol/B2: 4.05175  Sterimol/B3: 4.09083
  Sterimol/B4: 7.67898  Sterimol/L: 13.4753 
 
 Surface and Volume Properties
  Accessible surface: 501.381  Positive charged surface: 416.213  Negative charged surface: 85.1676  Volume: 302.25
  Hydrophobic surface: 394.397  Hydrophilic surface: 106.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02486408
NCID-ZINC05699865