MMsINC Database Search


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MMsINC code: MMs03293583

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

o1cccc1C(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C12H10O4/c1-14-9-4-6-10(7-5-9)16-12(13)11-3-2-8-15-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7483 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.30089	SlogP: 2.5074	Reactive groups: 0

Topological Properties
Globularity: 0.0407388	Sterimol/B1: 3.017	Sterimol/B2: 3.2386	Sterimol/B3: 3.3076
Sterimol/B4: 4.28043	Sterimol/L: 15.6523

Surface and Volume Properties
Accessible surface: 434.646	Positive charged surface: 248.998	Negative charged surface: 185.648	Volume: 201
Hydrophobic surface: 375.82	Hydrophilic surface: 58.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.