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NANOSIN-ZINC04257902

 MMsINC code: MMs02205573
Type: Neutral
Formula: C23H31NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCCc1ccccc1
InChI:   InChI=1/C23H31NO9/c1-14(25)24-20-22(32-17(4)28)21(31-16(3)27)19(13-30-15(2)26)33-23(20)29-12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-23H,8,11-13H2,1-4H3,(H,24,25)/t19-,20+,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.499 g/mol  logS: -3.36305  SlogP: 1.29187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252006  Sterimol/B1: 2.36468  Sterimol/B2: 2.51385  Sterimol/B3: 9.38217
  Sterimol/B4: 11.4824  Sterimol/L: 17.325 
 
 Surface and Volume Properties
  Accessible surface: 803.131  Positive charged surface: 500.143  Negative charged surface: 302.988  Volume: 437.25
  Hydrophobic surface: 651.978  Hydrophilic surface: 151.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.