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AURORAFEINCHEMIE-ZINC02414171

 MMsINC code: MMs00453241
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C)c1ccccc1CNC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-7-5-6-8-12(11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.66442  SlogP: 2.2601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817157  Sterimol/B1: 2.51061  Sterimol/B2: 3.26241  Sterimol/B3: 3.94417
  Sterimol/B4: 7.5634  Sterimol/L: 14.8493 
 
 Surface and Volume Properties
  Accessible surface: 565.386  Positive charged surface: 383.624  Negative charged surface: 181.762  Volume: 288.625
  Hydrophobic surface: 389.178  Hydrophilic surface: 176.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00453242
AURORAFEINCHEMIE-ZINC02414171