MMsINC Database Search


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MMsINC code: MMs03367034

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O1C=2C(C=CC(=O)C=2)C(c2c1cc(O)cc2)c1ccccc1

InChI:

InChI=1/C19H14O3/c20-13-6-8-15-17(10-13)22-18-11-14(21)7-9-16(18)19(15)12-4-2-1-3-5-12/h1-11,15,19,21H/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9863 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -4.53371	SlogP: 3.5555	Reactive groups: 1

Topological Properties
Globularity: 0.260411	Sterimol/B1: 2.79022	Sterimol/B2: 2.95716	Sterimol/B3: 5.35841
Sterimol/B4: 7.14131	Sterimol/L: 12.5888

Surface and Volume Properties
Accessible surface: 483.865	Positive charged surface: 273.009	Negative charged surface: 210.856	Volume: 273.625
Hydrophobic surface: 380.515	Hydrophilic surface: 103.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.