MMsINC Database Search


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MMsINC code: MMs02197210

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

o1cccc1C(=O)COc1ccccc1O

InChI:

InChI=1/C12H10O4/c13-9-4-1-2-5-11(9)16-8-10(14)12-6-3-7-15-12/h1-7,13H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2647 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.92413	SlogP: 2.2469	Reactive groups: 0

Topological Properties
Globularity: 0.00674381	Sterimol/B1: 2.35054	Sterimol/B2: 2.39739	Sterimol/B3: 3.32403
Sterimol/B4: 5.13367	Sterimol/L: 14.5719

Surface and Volume Properties
Accessible surface: 439.884	Positive charged surface: 234.221	Negative charged surface: 205.663	Volume: 200.75
Hydrophobic surface: 339.446	Hydrophilic surface: 100.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.