MMsINC Database Search


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MMsINC code: MMs02091736

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccc(O)cc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4637 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.23961	SlogP: 2.9939	Reactive groups: 1

Topological Properties
Globularity: 0.00291563	Sterimol/B1: 2.14458	Sterimol/B2: 2.23754	Sterimol/B3: 3.81384
Sterimol/B4: 5.22746	Sterimol/L: 14.6539

Surface and Volume Properties
Accessible surface: 475.333	Positive charged surface: 249.156	Negative charged surface: 226.177	Volume: 232
Hydrophobic surface: 350.55	Hydrophilic surface: 124.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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.