MMsINC Database Search


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MMsINC code: MMs02998793

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1CC(C(=O)c2c1cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-9,14H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.877 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.64332	SlogP: 3.0541	Reactive groups: 0

Topological Properties
Globularity: 0.123315	Sterimol/B1: 3.76975	Sterimol/B2: 3.87825	Sterimol/B3: 3.8955
Sterimol/B4: 5.30396	Sterimol/L: 14.4055

Surface and Volume Properties
Accessible surface: 467.991	Positive charged surface: 295.32	Negative charged surface: 172.67	Volume: 245.375
Hydrophobic surface: 415.62	Hydrophilic surface: 52.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.