MMsINC Database Search


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MMsINC code: MMs01792968

Type: Tautomer
Formula: C₁₇H₁₄O₅

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H14O5/c1-20-11-4-5-12-14(9-11)22-16(17(12)19)8-10-3-6-13(18)15(7-10)21-2/h3-9,18H,1-2H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.093 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.2873	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.00588732	Sterimol/B1: 2.37426	Sterimol/B2: 2.40655	Sterimol/B3: 3.58453
Sterimol/B4: 6.19222	Sterimol/L: 17.6097

Surface and Volume Properties
Accessible surface: 548.121	Positive charged surface: 365.807	Negative charged surface: 182.315	Volume: 272.5
Hydrophobic surface: 431.93	Hydrophilic surface: 116.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01792967
IBS-ZINC02131272