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AURORAFEINCHEMIE-ZINC02417664

 MMsINC code: MMs00453284
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)C(NC(=O)NCC(C)C)Cc1ccccc1
InChI:   InChI=1/C14H20N2O3/c1-10(2)9-15-14(19)16-12(13(17)18)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.16029  SlogP: 1.63747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881992  Sterimol/B1: 2.94137  Sterimol/B2: 4.00318  Sterimol/B3: 4.13965
  Sterimol/B4: 7.67502  Sterimol/L: 13.5525 
 
 Surface and Volume Properties
  Accessible surface: 527.178  Positive charged surface: 335.698  Negative charged surface: 191.48  Volume: 265.375
  Hydrophobic surface: 353.607  Hydrophilic surface: 173.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00453285
AURORAFEINCHEMIE-ZINC02417664