MMsINC Database Search


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MMsINC code: MMs02326297

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1C(=CC(OC)=CC1=O)c1ccccc1

InChI:

InChI=1/C12H10O3/c1-14-10-7-11(15-12(13)8-10)9-5-3-2-4-6-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9399 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.39926	SlogP: 2.1146	Reactive groups: 0

Topological Properties
Globularity: 0.00617514	Sterimol/B1: 2.37396	Sterimol/B2: 2.37516	Sterimol/B3: 3.03899
Sterimol/B4: 5.87874	Sterimol/L: 13.3702

Surface and Volume Properties
Accessible surface: 409.007	Positive charged surface: 239.902	Negative charged surface: 169.104	Volume: 192.5
Hydrophobic surface: 337.243	Hydrophilic surface: 71.764

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.