MMsINC Database Search


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MMsINC code: MMs00836859

Type: Tautomer
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)CC(=O)c1ccccc1O

InChI:

InChI=1/C17H16O5/c1-21-16-8-7-11(9-17(16)22-2)14(19)10-15(20)12-5-3-4-6-13(12)18/h3-9,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.821 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.40977	SlogP: 2.8651	Reactive groups: 0

Topological Properties
Globularity: 0.00815223	Sterimol/B1: 1.969	Sterimol/B2: 2.37674	Sterimol/B3: 2.4875
Sterimol/B4: 7.58538	Sterimol/L: 16.4995

Surface and Volume Properties
Accessible surface: 545.756	Positive charged surface: 372.982	Negative charged surface: 172.775	Volume: 282.875
Hydrophobic surface: 431.735	Hydrophilic surface: 114.021

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

search links for this molecule:

Parent related molecule:

MMs00836857
CHEMDIV-ZINC00187315