MMsINC Database Search


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MMsINC code: MMs03355642

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

O1CC(=O)C(C(c2cc3OCOc3cc2OC(=O)C)c2ccccc2OC)=C1O

InChI:

InChI=1/C21H18O8/c1-11(22)29-16-8-18-17(27-10-28-18)7-13(16)19(20-14(23)9-26-21(20)24)12-5-3-4-6-15(12)25-2/h3-8,19,24H,9-10H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.949 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -4.16787	SlogP: 2.85	Reactive groups: 1

Topological Properties
Globularity: 0.485723	Sterimol/B1: 2.47312	Sterimol/B2: 3.30245	Sterimol/B3: 7.28389
Sterimol/B4: 9.41676	Sterimol/L: 13.6512

Surface and Volume Properties
Accessible surface: 588.446	Positive charged surface: 402.856	Negative charged surface: 185.59	Volume: 345.75
Hydrophobic surface: 432.04	Hydrophilic surface: 156.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.