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IBS-ZINC02097698

MMsINC code: MMs01784036

Type: Neutral
Formula: C21H18O7
SMILES:   O1c2c(cc(CC)c(O)c2)C(=O)C(c2cc3OCOc3cc2)=C1C(OCC)=O
InChI:   InChI=1/C21H18O7/c1-3-11-7-13-16(9-14(11)22)28-20(21(24)25-4-2)18(19(13)23)12-5-6-15-17(8-12)27-10-26-15/h5-9,22H,3-4,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.368 g/mol  logS: -5.5623  SlogP: 3.23277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539012  Sterimol/B1: 2.07077  Sterimol/B2: 4.53636  Sterimol/B3: 4.87148
  Sterimol/B4: 8.69369  Sterimol/L: 16.2361 
 
 Surface and Volume Properties
  Accessible surface: 640.37  Positive charged surface: 431.118  Negative charged surface: 209.252  Volume: 341.875
  Hydrophobic surface: 443.09  Hydrophilic surface: 197.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.