MMsINC Database Search


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MMsINC code: MMs00830187

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC)cc2O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6905 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.99809	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.0208797	Sterimol/B1: 2.55487	Sterimol/B2: 3.16647	Sterimol/B3: 3.24895
Sterimol/B4: 5.23641	Sterimol/L: 18.4921

Surface and Volume Properties
Accessible surface: 524.664	Positive charged surface: 352.493	Negative charged surface: 172.172	Volume: 272.75
Hydrophobic surface: 435.749	Hydrophilic surface: 88.915

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

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Ions/Tautomers related molecules: no related molecules available.