MMsINC Database Search


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MMsINC code: MMs02264031

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(O)cc1)c(O)cc(O)c2OC

InChI:

InChI=1/C18H16O8/c1-23-12-6-8(4-5-9(12)19)15-18(25-3)14(22)13-10(20)7-11(21)16(24-2)17(13)26-15/h4-7,19-21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.276 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.64981	SlogP: 2.4109	Reactive groups: 1

Topological Properties
Globularity: 0.0887787	Sterimol/B1: 2.46503	Sterimol/B2: 2.81552	Sterimol/B3: 4.77758
Sterimol/B4: 8.32637	Sterimol/L: 14.8466

Surface and Volume Properties
Accessible surface: 566.852	Positive charged surface: 419.683	Negative charged surface: 147.169	Volume: 311
Hydrophobic surface: 378.56	Hydrophilic surface: 188.292

Pharmacophoric Properties
Hydrogen bond donors: 3	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.