MMsINC Database Search


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MMsINC code: MMs02635044

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

Oc1cc(O)ccc1C(=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7158 kcal/mol

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

Topological Properties
Globularity: 0.141747	Sterimol/B1: 2.52793	Sterimol/B2: 3.15449	Sterimol/B3: 4.61834
Sterimol/B4: 6.09327	Sterimol/L: 13.0411

Surface and Volume Properties
Accessible surface: 424.174	Positive charged surface: 242.036	Negative charged surface: 182.137	Volume: 208.125
Hydrophobic surface: 264.044	Hydrophilic surface: 160.13

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.