MMsINC Database Search


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MMsINC code: MMs02091774

Type: Neutral
Formula: C₁₈H₁₇FO₄

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1c(OC)cc(OC)cc1OC

InChI:

InChI=1/C18H17FO4/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.519 kcal/mol

Physical Properties
Molecular Weight: 316.328 g/mol	logS: -4.40963	SlogP: 3.7476	Reactive groups: 1

Topological Properties
Globularity: 0.0983587	Sterimol/B1: 3.33865	Sterimol/B2: 4.50389	Sterimol/B3: 5.40656
Sterimol/B4: 7.32799	Sterimol/L: 16.6204

Surface and Volume Properties
Accessible surface: 580.147	Positive charged surface: 388.657	Negative charged surface: 191.49	Volume: 299.75
Hydrophobic surface: 532.253	Hydrophilic surface: 47.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.