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IBS-ZINC00192525

 MMsINC code: MMs01731941
Type: Ionized
Formula: C17H25N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc2c([nH]cc2CC(OC)=O)cc1
InChI:   InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-14-4-5-16-15(7-14)12(8-19-16)6-17(21)22-3/h4-5,7-8,11,13,18-20H,6,9-10H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.397 g/mol  logS: -2.36279  SlogP: 0.59487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287222  Sterimol/B1: 2.50063  Sterimol/B2: 4.11262  Sterimol/B3: 4.99388
  Sterimol/B4: 6.4567  Sterimol/L: 18.8887 
 
 Surface and Volume Properties
  Accessible surface: 635.025  Positive charged surface: 468.504  Negative charged surface: 162.302  Volume: 321.25
  Hydrophobic surface: 452.425  Hydrophilic surface: 182.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01731940
IBS-ZINC00192525