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NANOSIN-ZINC04257896

 MMsINC code: MMs02205567
Type: Neutral
Formula: C20H25NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H25NO6/c1-12(23)21-17-19(25)18(24)16(11-22)27-20(17)26-10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,16-20,22,24-25H,9-11H2,1H3,(H,21,23)/t16-,17+,18+,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -3.18495  SlogP: 0.34257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145663  Sterimol/B1: 2.20987  Sterimol/B2: 2.45401  Sterimol/B3: 6.30788
  Sterimol/B4: 8.88612  Sterimol/L: 15.6357 
 
 Surface and Volume Properties
  Accessible surface: 644.192  Positive charged surface: 432.137  Negative charged surface: 203.396  Volume: 354.25
  Hydrophobic surface: 487.874  Hydrophilic surface: 156.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.