MMsINC Database Search


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MMsINC code: MMs01587978

Type: Neutral
Formula: C₁₈H₁₇F₂NO₄

SMILES:

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

InChI:

InChI=1/C18H17F2NO4/c1-11(15-8-5-13(19)9-16(15)20)21-17(22)10-25-18(23)12-3-6-14(24-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7153 kcal/mol

Physical Properties
Molecular Weight: 349.333 g/mol	logS: -4.67463	SlogP: 3.1031	Reactive groups: 0

Topological Properties
Globularity: 0.0305223	Sterimol/B1: 2.1304	Sterimol/B2: 2.64654	Sterimol/B3: 5.15037
Sterimol/B4: 5.93516	Sterimol/L: 20.1326

Surface and Volume Properties
Accessible surface: 606.963	Positive charged surface: 350.857	Negative charged surface: 256.105	Volume: 313
Hydrophobic surface: 502.734	Hydrophilic surface: 104.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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.