MMsINC Database Search


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MMsINC code: MMs02543072

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

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

InChI:

InChI=1/C17H16O6/c1-21-11-8-10(18)16(22-2)17-12(11)13(19)14(20)15(23-17)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.019 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.19318	SlogP: 2.1822	Reactive groups: 0

Topological Properties
Globularity: 0.0751041	Sterimol/B1: 2.82356	Sterimol/B2: 3.56508	Sterimol/B3: 3.64012
Sterimol/B4: 7.99984	Sterimol/L: 14.8637

Surface and Volume Properties
Accessible surface: 533.867	Positive charged surface: 372.32	Negative charged surface: 161.548	Volume: 284.875
Hydrophobic surface: 405.126	Hydrophilic surface: 128.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.