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MICROSOURCE-ZINC01684798

 MMsINC code: MMs02187866
Type: Neutral
Formula: C23H22O7
SMILES:   O1c2cc(O)c3c(OC4C(c5cc(OC)c(OC)cc5OC4)C3=O)c2C=CC1(C)C
InChI:   InChI=1/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.422 g/mol  logS: -4.86399  SlogP: 3.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387919  Sterimol/B1: 1.9818  Sterimol/B2: 4.56674  Sterimol/B3: 5.15476
  Sterimol/B4: 5.88337  Sterimol/L: 18.787 
 
 Surface and Volume Properties
  Accessible surface: 645.049  Positive charged surface: 489.446  Negative charged surface: 155.603  Volume: 369.125
  Hydrophobic surface: 504.042  Hydrophilic surface: 141.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.