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NCID-ZINC01595173

 MMsINC code: MMs02249496
Type: Neutral
Formula: C21H22O7
SMILES:   O1C(CC(Cc2cc(OC)c(OC)c(OC)c2)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C21H22O7/c1-23-18-7-12(8-19(24-2)20(18)25-3)6-14-10-16(28-21(14)22)13-4-5-15-17(9-13)27-11-26-15/h4-5,7-9,14,16H,6,10-11H2,1-3H3/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.4 g/mol  logS: -3.80931  SlogP: 3.38347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373673  Sterimol/B1: 2.19136  Sterimol/B2: 2.81808  Sterimol/B3: 3.81135
  Sterimol/B4: 9.4126  Sterimol/L: 19.9821 
 
 Surface and Volume Properties
  Accessible surface: 643.34  Positive charged surface: 496.15  Negative charged surface: 147.19  Volume: 355.25
  Hydrophobic surface: 527.567  Hydrophilic surface: 115.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.