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MAYBRIDGE-ZINC00157876

 MMsINC code: MMs02143438
Type: Neutral
Formula: C13H22N2O5
SMILES:   O(CC)C(=O)N1CCC(NC(=O)CCCC(O)=O)CC1
InChI:   InChI=1/C13H22N2O5/c1-2-20-13(19)15-8-6-10(7-9-15)14-11(16)4-3-5-12(17)18/h10H,2-9H2,1H3,(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.37097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.328 g/mol  logS: -0.74755  SlogP: 0.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359575  Sterimol/B1: 2.08589  Sterimol/B2: 2.73382  Sterimol/B3: 3.79796
  Sterimol/B4: 6.58304  Sterimol/L: 19.3757 
 
 Surface and Volume Properties
  Accessible surface: 563.532  Positive charged surface: 427.061  Negative charged surface: 136.471  Volume: 274.75
  Hydrophobic surface: 365.086  Hydrophilic surface: 198.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02143439
MAYBRIDGE-ZINC00157876