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NCID-ZINC05439370

 MMsINC code: MMs02462814
Type: Neutral
Formula: C17H24N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C1O
InChI:   InChI=1/C17H24N2O8/c1-9(18-17(25)26-8-10-5-3-2-4-6-10)15(23)19-12-14(22)13(21)11(7-20)27-16(12)24/h2-6,9,11-14,16,20-22,24H,7-8H2,1H3,(H,18,25)(H,19,23)/t9-,11+,12-,13-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.385 g/mol  logS: -1.46966  SlogP: -1.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632602  Sterimol/B1: 2.01366  Sterimol/B2: 3.26518  Sterimol/B3: 4.50004
  Sterimol/B4: 6.79283  Sterimol/L: 19.9983 
 
 Surface and Volume Properties
  Accessible surface: 652.059  Positive charged surface: 451.245  Negative charged surface: 200.814  Volume: 345
  Hydrophobic surface: 378.252  Hydrophilic surface: 273.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.