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AURORAFEINCHEMIE-ZINC00538263

 MMsINC code: MMs00447434
Type: Ionized
Formula: C15H21N2O3-
SMILES:   O=C([O-])C(NC(=O)Nc1ccc(cc1)C(C)C)C(C)C
InChI:   InChI=1/C15H22N2O3/c1-9(2)11-5-7-12(8-6-11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.91959  SlogP: 1.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477468  Sterimol/B1: 2.45181  Sterimol/B2: 3.91585  Sterimol/B3: 4.14482
  Sterimol/B4: 4.56805  Sterimol/L: 16.8077 
 
 Surface and Volume Properties
  Accessible surface: 541.454  Positive charged surface: 337.511  Negative charged surface: 203.943  Volume: 281.625
  Hydrophobic surface: 347.146  Hydrophilic surface: 194.308
 
 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:


MMs00447433
AURORAFEINCHEMIE-ZINC00538263