MMsINC Database Search


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MMsINC code: MMs02847930

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H16O6/c1-21-16-14(20)13-11(19)9-12(10-7-5-4-6-8-10)24-15(13)17(22-2)18(16)23-3/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.419 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.33768	SlogP: 3.0342	Reactive groups: 1

Topological Properties
Globularity: 0.0391979	Sterimol/B1: 2.52039	Sterimol/B2: 3.8391	Sterimol/B3: 3.99052
Sterimol/B4: 6.87359	Sterimol/L: 16.0546

Surface and Volume Properties
Accessible surface: 546.96	Positive charged surface: 377.201	Negative charged surface: 169.76	Volume: 299.5
Hydrophobic surface: 453.55	Hydrophilic surface: 93.41

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.