MMsINC Database Search


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MMsINC code: MMs00590541

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1ccc(Oc2ccc(NC(=O)C)cc2C(F)(F)F)cc1

InChI:

InChI=1/C15H11ClF3NO2/c1-9(21)20-11-4-7-14(13(8-11)15(17,18)19)22-12-5-2-10(16)3-6-12/h2-8H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0915 kcal/mol

Physical Properties
Molecular Weight: 329.705 g/mol	logS: -5.16788	SlogP: 5.421	Reactive groups: 0

Topological Properties
Globularity: 0.0731208	Sterimol/B1: 3.16076	Sterimol/B2: 3.29157	Sterimol/B3: 3.86792
Sterimol/B4: 7.34265	Sterimol/L: 15.4188

Surface and Volume Properties
Accessible surface: 522.751	Positive charged surface: 215.506	Negative charged surface: 307.245	Volume: 268
Hydrophobic surface: 373.154	Hydrophilic surface: 149.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.