MMsINC Database Search


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MMsINC code: MMs00506055

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₃

SMILES:

Clc1cc(cnc1NC(=O)CCC1Oc2c(OC1)cccc2)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O3/c18-12-7-10(17(19,20)21)8-22-16(12)23-15(24)6-5-11-9-25-13-3-1-2-4-14(13)26-11/h1-4,7-8,11H,5-6,9H2,(H,22,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4853 kcal/mol

Physical Properties
Molecular Weight: 386.757 g/mol	logS: -4.55856	SlogP: 4.624	Reactive groups: 0

Topological Properties
Globularity: 0.0251053	Sterimol/B1: 3.05448	Sterimol/B2: 3.83668	Sterimol/B3: 4.14938
Sterimol/B4: 5.22842	Sterimol/L: 19.5608

Surface and Volume Properties
Accessible surface: 606.539	Positive charged surface: 305.674	Negative charged surface: 300.866	Volume: 311.375
Hydrophobic surface: 436.761	Hydrophilic surface: 169.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.