MMsINC Database Search


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MMsINC code: MMs02091627

Type: Neutral
Formula: C₂₁H₂₂O₈

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.198 kcal/mol

Physical Properties
Molecular Weight: 402.399 g/mol	logS: -4.85077	SlogP: 3.3544	Reactive groups: 1

Topological Properties
Globularity: 0.031023	Sterimol/B1: 2.45881	Sterimol/B2: 2.96162	Sterimol/B3: 3.45786
Sterimol/B4: 9.2324	Sterimol/L: 18.3176

Surface and Volume Properties
Accessible surface: 671.871	Positive charged surface: 566.731	Negative charged surface: 105.14	Volume: 367.625
Hydrophobic surface: 602.316	Hydrophilic surface: 69.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.