MMsINC Database Search


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MMsINC code: MMs02687997

Type: Neutral
Formula: C₁₄H₁₁ClF₃NO

SMILES:

Clc1c(cc(Oc2ncc(cc2)C(F)(F)F)cc1C)C

InChI:

InChI=1/C14H11ClF3NO/c1-8-5-11(6-9(2)13(8)15)20-12-4-3-10(7-19-12)14(16,17)18/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1567 kcal/mol

Physical Properties
Molecular Weight: 301.695 g/mol	logS: -4.33249	SlogP: 5.47444	Reactive groups: 0

Topological Properties
Globularity: 0.112496	Sterimol/B1: 2.07824	Sterimol/B2: 3.67919	Sterimol/B3: 4.2833
Sterimol/B4: 7.18097	Sterimol/L: 14.3003

Surface and Volume Properties
Accessible surface: 495.573	Positive charged surface: 225.445	Negative charged surface: 270.128	Volume: 251.25
Hydrophobic surface: 383.27	Hydrophilic surface: 112.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.