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NCID-ZINC05023034

 MMsINC code: MMs02429161
Type: Neutral
Formula: C16H22N2O6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(NC(=O)NC)C(O)C1OC
InChI:   InChI=1/C16H22N2O6/c1-17-16(20)18-11-12(19)15(21-2)23-10-8-22-14(24-13(10)11)9-6-4-3-5-7-9/h3-7,10-15,19H,8H2,1-2H3,(H2,17,18,20)/t10-,11+,12+,13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.36 g/mol  logS: -1.79939  SlogP: 0.2259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178786  Sterimol/B1: 2.52886  Sterimol/B2: 3.50695  Sterimol/B3: 5.47273
  Sterimol/B4: 7.60747  Sterimol/L: 15.0628 
 
 Surface and Volume Properties
  Accessible surface: 553.841  Positive charged surface: 418.857  Negative charged surface: 134.984  Volume: 307.125
  Hydrophobic surface: 422.669  Hydrophilic surface: 131.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.