MMsINC Database Search


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MMsINC code: MMs02878738

Type: Neutral
Formula: C₁₅H₁₃ClF₃NO₂

SMILES:

Clc1ccc(cc1NCc1cccc(OC)c1O)C(F)(F)F

InChI:

InChI=1/C15H13ClF3NO2/c1-22-13-4-2-3-9(14(13)21)8-20-12-7-10(15(17,18)19)5-6-11(12)16/h2-7,20-21H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9836 kcal/mol

Physical Properties
Molecular Weight: 331.721 g/mol	logS: -4.42851	SlogP: 5.263	Reactive groups: 0

Topological Properties
Globularity: 0.0803429	Sterimol/B1: 2.9005	Sterimol/B2: 4.12039	Sterimol/B3: 4.71043
Sterimol/B4: 4.88996	Sterimol/L: 15.6244

Surface and Volume Properties
Accessible surface: 532.58	Positive charged surface: 256.862	Negative charged surface: 275.718	Volume: 272.375
Hydrophobic surface: 375.513	Hydrophilic surface: 157.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.