MMsINC Database Search


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MMsINC code: MMs01115890

Type: Neutral
Formula: C₂₀H₁₈FNO₆

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)CCC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H18FNO6/c1-27-20(26)14-4-8-16(9-5-14)22-18(24)10-11-19(25)28-12-17(23)13-2-6-15(21)7-3-13/h2-9H,10-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9122 kcal/mol

Physical Properties
Molecular Weight: 387.363 g/mol	logS: -4.53494	SlogP: 2.7571	Reactive groups: 1

Topological Properties
Globularity: 0.00700081	Sterimol/B1: 2.24301	Sterimol/B2: 3.10964	Sterimol/B3: 3.43098
Sterimol/B4: 4.65132	Sterimol/L: 24.9848

Surface and Volume Properties
Accessible surface: 682.977	Positive charged surface: 410.131	Negative charged surface: 272.845	Volume: 348.25
Hydrophobic surface: 522.457	Hydrophilic surface: 160.52

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.