MMsINC Database Search


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MMsINC code: MMs01378831

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₃

SMILES:

Clc1ccc(NC(=O)CN(C(=O)\C=C\c2occc2)C)cc1C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O3/c1-23(16(25)7-5-12-3-2-8-26-12)10-15(24)22-11-4-6-14(18)13(9-11)17(19,20)21/h2-9H,10H2,1H3,(H,22,24)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0901 kcal/mol

Physical Properties
Molecular Weight: 386.757 g/mol	logS: -5.46968	SlogP: 4.3736	Reactive groups: 0

Topological Properties
Globularity: 0.0455294	Sterimol/B1: 2.39237	Sterimol/B2: 2.45353	Sterimol/B3: 4.85143
Sterimol/B4: 7.09677	Sterimol/L: 19.2993

Surface and Volume Properties
Accessible surface: 613.878	Positive charged surface: 279.398	Negative charged surface: 334.48	Volume: 317.375
Hydrophobic surface: 442.199	Hydrophilic surface: 171.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.