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PUBCHEM-ZINC06309992

 MMsINC code: MMs03669633
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCCCCC)/CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-2-3-4-5-14-23-15-8-6-9-17(25)21(15)19(27)13-12-16-22-18(26)10-7-11-20(22)28-24-16/h21H,2-14H2,1H3/b23-15+/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 4.08574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346653  Sterimol/B1: 2.24732  Sterimol/B2: 2.59343  Sterimol/B3: 4.31473
  Sterimol/B4: 8.65191  Sterimol/L: 21.614 
 
 Surface and Volume Properties
  Accessible surface: 706.452  Positive charged surface: 491.115  Negative charged surface: 215.337  Volume: 381.625
  Hydrophobic surface: 563.465  Hydrophilic surface: 142.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03669632
PUBCHEM-ZINC06309992