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PUBCHEM-ZINC05973501

 MMsINC code: MMs03469075
Type: Neutral
Formula: C15H22N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC=C(C(=O)NCCCC)C1=O
InChI:   InChI=1/C15H22N2O6/c1-2-3-6-16-13(21)9-5-4-7-17(14(9)22)15-12(20)11(19)10(8-18)23-15/h4-5,7,10-12,15,18-20H,2-3,6,8H2,1H3,(H,16,21)/t10-,11-,12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.349 g/mol  logS: -1.3753  SlogP: -1.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656379  Sterimol/B1: 2.43804  Sterimol/B2: 4.05305  Sterimol/B3: 4.87537
  Sterimol/B4: 7.898  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 587.954  Positive charged surface: 411.764  Negative charged surface: 176.19  Volume: 298.5
  Hydrophobic surface: 348.143  Hydrophilic surface: 239.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.