MMsINC Database Search


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MMsINC code: MMs01631529

Type: Neutral
Formula: C₁₉H₁₇F₂NO₄

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C19H17F2NO4/c1-2-25-18(24)15-5-3-4-6-16(15)22-17(23)12-9-13-7-10-14(11-8-13)26-19(20)21/h3-12,19H,2H2,1H3,(H,22,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6035 kcal/mol

Physical Properties
Molecular Weight: 361.344 g/mol	logS: -4.70388	SlogP: 4.5365	Reactive groups: 0

Topological Properties
Globularity: 0.0225459	Sterimol/B1: 2.55454	Sterimol/B2: 2.56421	Sterimol/B3: 3.94397
Sterimol/B4: 9.58063	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 633.646	Positive charged surface: 348.974	Negative charged surface: 284.672	Volume: 324.25
Hydrophobic surface: 457.177	Hydrophilic surface: 176.469

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.