MMsINC Database Search


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MMsINC code: MMs00620951

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1cccc1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H10O3/c1-14-10-6-4-9(5-7-10)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)=63.7314 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.25964	SlogP: 2.5192	Reactive groups: 0

Topological Properties
Globularity: 0.00693356	Sterimol/B1: 2.34111	Sterimol/B2: 2.40671	Sterimol/B3: 3.08732
Sterimol/B4: 5.80153	Sterimol/L: 13.8378

Surface and Volume Properties
Accessible surface: 410.416	Positive charged surface: 235.483	Negative charged surface: 174.933	Volume: 194.375
Hydrophobic surface: 362.243	Hydrophilic surface: 48.173

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.