MMsINC Database Search


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MMsINC code: MMs02091772

Type: Neutral
Formula: C₁₇H₁₅FO₄

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1c(OC)cc(OC)cc1O

InChI:

InChI=1/C17H15FO4/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,20H,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8327 kcal/mol

Physical Properties
Molecular Weight: 302.301 g/mol	logS: -3.9973	SlogP: 3.4446	Reactive groups: 1

Topological Properties
Globularity: 0.10174	Sterimol/B1: 2.87194	Sterimol/B2: 3.43023	Sterimol/B3: 5.36721
Sterimol/B4: 7.13394	Sterimol/L: 16.7095

Surface and Volume Properties
Accessible surface: 550.94	Positive charged surface: 346.884	Negative charged surface: 204.056	Volume: 281.125
Hydrophobic surface: 464.671	Hydrophilic surface: 86.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.