MMsINC Database Search


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MMsINC code: MMs00632913

Type: Neutral
Formula: C₁₉H₁₄F₂O₃

SMILES:

Fc1cc(F)ccc1COc1cc2OC(=O)C3=C(CCC3)c2cc1

InChI:

InChI=1/C19H14F2O3/c20-12-5-4-11(17(21)8-12)10-23-13-6-7-15-14-2-1-3-16(14)19(22)24-18(15)9-13/h4-9H,1-3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9047 kcal/mol

Physical Properties
Molecular Weight: 328.314 g/mol	logS: -5.93977	SlogP: 4.6667	Reactive groups: 0

Topological Properties
Globularity: 0.00891247	Sterimol/B1: 2.5395	Sterimol/B2: 2.94165	Sterimol/B3: 3.1297
Sterimol/B4: 5.87472	Sterimol/L: 17.8058

Surface and Volume Properties
Accessible surface: 547.573	Positive charged surface: 298.028	Negative charged surface: 249.545	Volume: 289
Hydrophobic surface: 482.517	Hydrophilic surface: 65.056

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.