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NCID-ZINC05941935

MMsINC code: MMs02512705

Type: Neutral
Formula: C20H18O7
SMILES:   O1CC2Oc3c(cc4OCOc4c3)C(C2C1=O)c1cccc(OC)c1OC
InChI:   InChI=1/C20H18O7/c1-22-12-5-3-4-10(19(12)23-2)17-11-6-14-15(26-9-25-14)7-13(11)27-16-8-24-20(21)18(16)17/h3-7,16-18H,8-9H2,1-2H3/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -3.63094  SlogP: 2.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135828  Sterimol/B1: 3.61218  Sterimol/B2: 4.07829  Sterimol/B3: 4.10595
  Sterimol/B4: 8.316  Sterimol/L: 14.5559 
 
 Surface and Volume Properties
  Accessible surface: 555.666  Positive charged surface: 424.807  Negative charged surface: 130.86  Volume: 323.125
  Hydrophobic surface: 438.64  Hydrophilic surface: 117.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.