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AURORAFEINCHEMIE-ZINC04062211

 MMsINC code: MMs00465013
Type: Neutral
Formula: C20H25NO6
SMILES:   OC1C2(C(CC1O)C1C\C(=N\OCC(O)=O)\c3cc(O)ccc3C1CC2)C
InChI:   InChI=1/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16+/t12-,13-,15-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -3.04715  SlogP: 1.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781263  Sterimol/B1: 1.969  Sterimol/B2: 4.82932  Sterimol/B3: 6.91625
  Sterimol/B4: 7.14588  Sterimol/L: 14.1699 
 
 Surface and Volume Properties
  Accessible surface: 605.784  Positive charged surface: 414.256  Negative charged surface: 191.527  Volume: 344
  Hydrophobic surface: 332.969  Hydrophilic surface: 272.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00465014
AURORAFEINCHEMIE-ZINC04062211