MMsINC Database Search


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MMsINC code: MMs01514777

Type: Neutral
Formula: C₁₇H₁₄ClF₂NO₄

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1

InChI:

InChI=1/C17H14ClF2NO4/c1-10-8-11(18)6-7-13(10)21-15(22)9-24-16(23)12-4-2-3-5-14(12)25-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7214 kcal/mol

Physical Properties
Molecular Weight: 369.751 g/mol	logS: -4.79205	SlogP: 4.46522	Reactive groups: 0

Topological Properties
Globularity: 0.0141405	Sterimol/B1: 2.21315	Sterimol/B2: 2.48158	Sterimol/B3: 3.44299
Sterimol/B4: 7.14115	Sterimol/L: 18.0545

Surface and Volume Properties
Accessible surface: 596.425	Positive charged surface: 297.955	Negative charged surface: 298.47	Volume: 307.5
Hydrophobic surface: 447.096	Hydrophilic surface: 149.329

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.