MMsINC Database Search


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MMsINC code: MMs00002904

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

Oc1cc(O)ccc1C(=O)c1ccc(O)cc1

InChI:

InChI=1/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5827 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -2.37184	SlogP: 2.0344	Reactive groups: 0

Topological Properties
Globularity: 0.131212	Sterimol/B1: 3.1414	Sterimol/B2: 3.5942	Sterimol/B3: 4.13175
Sterimol/B4: 5.2737	Sterimol/L: 13.2428

Surface and Volume Properties
Accessible surface: 433.571	Positive charged surface: 241.969	Negative charged surface: 191.602	Volume: 208.875
Hydrophobic surface: 258.099	Hydrophilic surface: 175.472

Pharmacophoric Properties
Hydrogen bond donors: 3	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.