MMsINC Database Search


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MMsINC code: MMs01463911

Type: Neutral
Formula: C₁₇H₁₅F₂NO₄

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C17H15F2NO4/c1-11-3-2-4-13(7-11)23-10-17(22)24-9-16(21)20-15-6-5-12(18)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7042 kcal/mol

Physical Properties
Molecular Weight: 335.306 g/mol	logS: -4.90374	SlogP: 2.83392	Reactive groups: 1

Topological Properties
Globularity: 0.00917319	Sterimol/B1: 2.67088	Sterimol/B2: 2.75819	Sterimol/B3: 2.88655
Sterimol/B4: 5.40609	Sterimol/L: 20.5864

Surface and Volume Properties
Accessible surface: 596.495	Positive charged surface: 328.775	Negative charged surface: 267.721	Volume: 295.25
Hydrophobic surface: 499.747	Hydrophilic surface: 96.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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.