MMsINC Database Search


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MMsINC code: MMs01312961

Type: Neutral
Formula: C₁₇H₁₇FO₄

SMILES:

Fc1ccccc1OCCOC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C17H17FO4/c1-20-14-8-6-13(7-9-14)12-17(19)22-11-10-21-16-5-3-2-4-15(16)18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1097 kcal/mol

Physical Properties
Molecular Weight: 304.317 g/mol	logS: -4.01816	SlogP: 2.99897	Reactive groups: 1

Topological Properties
Globularity: 0.0249881	Sterimol/B1: 3.13002	Sterimol/B2: 3.17025	Sterimol/B3: 3.62755
Sterimol/B4: 4.53663	Sterimol/L: 20.1617

Surface and Volume Properties
Accessible surface: 585.51	Positive charged surface: 381.69	Negative charged surface: 203.82	Volume: 287.625
Hydrophobic surface: 537.203	Hydrophilic surface: 48.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.