MMsINC Database Search


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MMsINC code: MMs01557886

Type: Neutral
Formula: C₁₈H₁₆ClF₂NO₄

SMILES:

Clc1cc(F)c(F)cc1C(OC(C(=O)NCc1ccc(OC)cc1)C)=O

InChI:

InChI=1/C18H16ClF2NO4/c1-10(17(23)22-9-11-3-5-12(25-2)6-4-11)26-18(24)13-7-15(20)16(21)8-14(13)19/h3-8,10H,9H2,1-2H3,(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7902 kcal/mol

Physical Properties
Molecular Weight: 383.778 g/mol	logS: -5.40892	SlogP: 3.7549	Reactive groups: 0

Topological Properties
Globularity: 0.0463484	Sterimol/B1: 2.3701	Sterimol/B2: 3.3173	Sterimol/B3: 5.38546
Sterimol/B4: 5.73334	Sterimol/L: 20.8166

Surface and Volume Properties
Accessible surface: 634.928	Positive charged surface: 343.204	Negative charged surface: 291.724	Volume: 327
Hydrophobic surface: 534.65	Hydrophilic surface: 100.278

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.