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IFLAB-ZINC04939484

 MMsINC code: MMs02067072
Type: Neutral
Formula: C15H22N2O5
SMILES:   O(CCNC(CC(=O)Nc1cc(ccc1)C)C(O)=O)CCO
InChI:   InChI=1/C15H22N2O5/c1-11-3-2-4-12(9-11)17-14(19)10-13(15(20)21)16-5-7-22-8-6-18/h2-4,9,13,16,18H,5-8,10H2,1H3,(H,17,19)(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -1.64569  SlogP: 0.37532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097699  Sterimol/B1: 2.39624  Sterimol/B2: 2.93322  Sterimol/B3: 5.56031
  Sterimol/B4: 8.12677  Sterimol/L: 17.246 
 
 Surface and Volume Properties
  Accessible surface: 601.609  Positive charged surface: 435.126  Negative charged surface: 166.482  Volume: 297.5
  Hydrophobic surface: 423.582  Hydrophilic surface: 178.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.