MMsINC Database Search


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MMsINC code: MMs01357848

Type: Neutral
Formula: C₁₇H₁₇FO₄

SMILES:

Fc1ccc(OCCOc2ccc(cc2OCC)C=O)cc1

InChI:

InChI=1/C17H17FO4/c1-2-20-17-11-13(12-19)3-8-16(17)22-10-9-21-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5126 kcal/mol

Physical Properties
Molecular Weight: 304.317 g/mol	logS: -3.95866	SlogP: 3.4947	Reactive groups: 1

Topological Properties
Globularity: 0.0514346	Sterimol/B1: 2.31552	Sterimol/B2: 2.62803	Sterimol/B3: 4.26081
Sterimol/B4: 8.68643	Sterimol/L: 17.1186

Surface and Volume Properties
Accessible surface: 575.138	Positive charged surface: 362.218	Negative charged surface: 212.92	Volume: 286.75
Hydrophobic surface: 473.734	Hydrophilic surface: 101.404

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.