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AURORAFEINCHEMIE-ZINC02437042

 MMsINC code: MMs00453520
Type: Ionized
Formula: C14H19N2O3-
SMILES:   O=C([O-])C(NC(=O)Nc1ccc(cc1)CCCC)C
InChI:   InChI=1/C14H20N2O3/c1-3-4-5-11-6-8-12(9-7-11)16-14(19)15-10(2)13(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -4.03127  SlogP: 1.28907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395387  Sterimol/B1: 2.19709  Sterimol/B2: 3.39582  Sterimol/B3: 4.12567
  Sterimol/B4: 4.53981  Sterimol/L: 18.7331 
 
 Surface and Volume Properties
  Accessible surface: 539.424  Positive charged surface: 337.143  Negative charged surface: 202.281  Volume: 264.25
  Hydrophobic surface: 358.472  Hydrophilic surface: 180.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00453519
AURORAFEINCHEMIE-ZINC02437042