MMsINC Database Search


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MMsINC code: MMs00302070

Type: Neutral
Formula: C₂₀H₁₅FO₃

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H15FO3/c1-23-17-8-4-15(5-9-17)20-13-11-18(24-20)10-12-19(22)14-2-6-16(21)7-3-14/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8856 kcal/mol

Physical Properties
Molecular Weight: 322.335 g/mol	logS: -6.45562	SlogP: 4.9904	Reactive groups: 1

Topological Properties
Globularity: 0.00183681	Sterimol/B1: 2.3744	Sterimol/B2: 2.37599	Sterimol/B3: 3.29252
Sterimol/B4: 7.52588	Sterimol/L: 18.89

Surface and Volume Properties
Accessible surface: 589.058	Positive charged surface: 317.905	Negative charged surface: 271.153	Volume: 307.125
Hydrophobic surface: 541.941	Hydrophilic surface: 47.117

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.