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NCID-ZINC01583466

 MMsINC code: MMs02240327
Type: Ionized
Formula: C18H24NO5+
SMILES:   O1c2c(ccc(OCC(O)C[NH2+]C(C)C)c2C(=O)C)C(=CC1=O)C
InChI:   InChI=1/C18H23NO5/c1-10(2)19-8-13(21)9-23-15-6-5-14-11(3)7-16(22)24-18(14)17(15)12(4)20/h5-7,10,13,19,21H,8-9H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.392 g/mol  logS: -3.65848  SlogP: 0.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514323  Sterimol/B1: 2.1903  Sterimol/B2: 2.82467  Sterimol/B3: 3.98483
  Sterimol/B4: 7.4632  Sterimol/L: 17.326 
 
 Surface and Volume Properties
  Accessible surface: 600.489  Positive charged surface: 400.6  Negative charged surface: 199.889  Volume: 326.875
  Hydrophobic surface: 448.646  Hydrophilic surface: 151.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02240326
NCID-ZINC01583466