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IFLAB-ZINC04939702

 MMsINC code: MMs02067279
Type: Neutral
Formula: C16H24N2O7
SMILES:   O(C)c1cc(OC)ccc1NC(=O)CC(NCCOCCO)C(O)=O
InChI:   InChI=1/C16H24N2O7/c1-23-11-3-4-12(14(9-11)24-2)18-15(20)10-13(16(21)22)17-5-7-25-8-6-19/h3-4,9,13,17,19H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.375 g/mol  logS: -1.27253  SlogP: 0.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150203  Sterimol/B1: 2.11588  Sterimol/B2: 2.38487  Sterimol/B3: 6.78457
  Sterimol/B4: 8.64818  Sterimol/L: 17.6369 
 
 Surface and Volume Properties
  Accessible surface: 660.34  Positive charged surface: 530.409  Negative charged surface: 129.931  Volume: 330.125
  Hydrophobic surface: 467.147  Hydrophilic surface: 193.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.