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AURORAFEINCHEMIE-ZINC02351375

 MMsINC code: MMs00452682
Type: Neutral
Formula: C15H22N2O4
SMILES:   OC(=O)C(NC(=O)NCCCCCO)Cc1ccccc1
InChI:   InChI=1/C15H22N2O4/c18-10-6-2-5-9-16-15(21)17-13(14(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,18H,2,5-6,9-11H2,(H,19,20)(H2,16,17,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -1.83231  SlogP: 1.14407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510591  Sterimol/B1: 2.54246  Sterimol/B2: 3.20068  Sterimol/B3: 3.7449
  Sterimol/B4: 9.29209  Sterimol/L: 16.8053 
 
 Surface and Volume Properties
  Accessible surface: 581.909  Positive charged surface: 395.418  Negative charged surface: 186.49  Volume: 290.625
  Hydrophobic surface: 392.273  Hydrophilic surface: 189.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00452683
AURORAFEINCHEMIE-ZINC02351375