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IFLAB-ZINC02457521

 MMsINC code: MMs01990630
Type: Ionized
Formula: C15H19N2O3-
SMILES:   O=C(N1CCN(CC1)c1ccc(cc1)C(C)C)C(=O)[O-]
InChI:   InChI=1/C15H20N2O3/c1-11(2)12-3-5-13(6-4-12)16-7-9-17(10-8-16)14(18)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.28836  SlogP: 0.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057876  Sterimol/B1: 2.44718  Sterimol/B2: 3.23337  Sterimol/B3: 4.27708
  Sterimol/B4: 4.49938  Sterimol/L: 16.691 
 
 Surface and Volume Properties
  Accessible surface: 520.853  Positive charged surface: 331.582  Negative charged surface: 189.271  Volume: 275.375
  Hydrophobic surface: 345.207  Hydrophilic surface: 175.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01990629
IFLAB-ZINC02457521