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IFLAB-ZINC05251260

 MMsINC code: MMs02082957
Type: Neutral
Formula: C13H16N2O5
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCCCO)cc1)C
InChI:   InChI=1/C13H16N2O5/c1-20-13(19)9-3-5-10(6-4-9)15-12(18)11(17)14-7-2-8-16/h3-6,16H,2,7-8H2,1H3,(H,14,17)(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -2.1405  SlogP: -0.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01224  Sterimol/B1: 2.45643  Sterimol/B2: 3.05338  Sterimol/B3: 3.19196
  Sterimol/B4: 4.49331  Sterimol/L: 20.2015 
 
 Surface and Volume Properties
  Accessible surface: 543.792  Positive charged surface: 381.974  Negative charged surface: 161.817  Volume: 257.625
  Hydrophobic surface: 351.288  Hydrophilic surface: 192.504
 
 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: no related molecules available.