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AURORAFEINCHEMIE-ZINC02428653

 MMsINC code: MMs00453426
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)C(NC(=O)NCCCC)Cc1ccccc1
InChI:   InChI=1/C14H20N2O3/c1-2-3-9-15-14(19)16-12(13(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(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)=11.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.47374  SlogP: 1.78157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0707513  Sterimol/B1: 3.24943  Sterimol/B2: 3.65096  Sterimol/B3: 4.97166
  Sterimol/B4: 6.85273  Sterimol/L: 14.7711 
 
 Surface and Volume Properties
  Accessible surface: 535.074  Positive charged surface: 350.043  Negative charged surface: 185.03  Volume: 265.875
  Hydrophobic surface: 376.148  Hydrophilic surface: 158.926
 
 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


MMs00453427
AURORAFEINCHEMIE-ZINC02428653