MMsINC Database Search


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MMsINC code: MMs01586601

Type: Neutral
Formula: C₁₈H₁₇F₂NO₄

SMILES:

Fc1cc(F)ccc1C(NC(=O)COC(=O)c1ccc(cc1)CO)C

InChI:

InChI=1/C18H17F2NO4/c1-11(15-7-6-14(19)8-16(15)20)21-17(23)10-25-18(24)13-4-2-12(9-22)3-5-13/h2-8,11,22H,9-10H2,1H3,(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2667 kcal/mol

Physical Properties
Molecular Weight: 349.333 g/mol	logS: -4.39527	SlogP: 2.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0306559	Sterimol/B1: 2.177	Sterimol/B2: 2.44996	Sterimol/B3: 5.07257
Sterimol/B4: 5.69617	Sterimol/L: 20.0587

Surface and Volume Properties
Accessible surface: 611.203	Positive charged surface: 340.873	Negative charged surface: 270.33	Volume: 311.625
Hydrophobic surface: 451.764	Hydrophilic surface: 159.439

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.