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NCID-ZINC05369513

 MMsINC code: MMs02455557
Type: Neutral
Formula: C23H30N2O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)Nc2ccccc2OCC)C1OC(=
O)C
InChI:   InChI=1/C23H30N2O11/c1-6-31-17-10-8-7-9-16(17)24-23(30)25-19-21(34-14(4)28)20(33-13(3)27)18(11-32-12(2)26)36-22(19)35-15(5)29/h7-10,18-22H,6,11H2,1-5H3,(H2,24,25,30)/t18-,19-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.496 g/mol  logS: -3.64011  SlogP: 1.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196589  Sterimol/B1: 3.14227  Sterimol/B2: 5.50749  Sterimol/B3: 7.53041
  Sterimol/B4: 8.33644  Sterimol/L: 18.3284 
 
 Surface and Volume Properties
  Accessible surface: 841.85  Positive charged surface: 539.627  Negative charged surface: 302.223  Volume: 454.875
  Hydrophobic surface: 635.039  Hydrophilic surface: 206.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.