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NCID-ZINC01682705

 MMsINC code: MMs02316369
Type: Neutral
Formula: C21H24O6
SMILES:   O(C)c1cc2c(c3c(cc2)C(O)(CC(OC)=O)C(CC3)(C(OC)=O)C)cc1
InChI:   InChI=1/C21H24O6/c1-20(19(23)27-4)10-9-16-15-7-6-14(25-2)11-13(15)5-8-17(16)21(20,24)12-18(22)26-3/h5-8,11,24H,9-10,12H2,1-4H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -4.43976  SlogP: 3.03607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744579  Sterimol/B1: 2.3236  Sterimol/B2: 3.35593  Sterimol/B3: 4.85419
  Sterimol/B4: 8.50854  Sterimol/L: 16.8783 
 
 Surface and Volume Properties
  Accessible surface: 600.318  Positive charged surface: 444.727  Negative charged surface: 146.423  Volume: 346.75
  Hydrophobic surface: 519.517  Hydrophilic surface: 80.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.