MMsINC Database Search


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MMsINC code: MMs01584326

Type: Neutral
Formula: C₁₇H₁₅F₂NO₄

SMILES:

Fc1cc(F)ccc1C(NC(=O)COC(=O)c1ccccc1O)C

InChI:

InChI=1/C17H15F2NO4/c1-10(12-7-6-11(18)8-14(12)19)20-16(22)9-24-17(23)13-4-2-3-5-15(13)21/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6978 kcal/mol

Physical Properties
Molecular Weight: 335.306 g/mol	logS: -4.2623	SlogP: 2.8001	Reactive groups: 0

Topological Properties
Globularity: 0.0361694	Sterimol/B1: 2.18777	Sterimol/B2: 2.72665	Sterimol/B3: 4.99996
Sterimol/B4: 5.75681	Sterimol/L: 18.3938

Surface and Volume Properties
Accessible surface: 576.96	Positive charged surface: 312.401	Negative charged surface: 264.559	Volume: 293.125
Hydrophobic surface: 443.595	Hydrophilic surface: 133.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.