MMsINC Database Search


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MMsINC code: MMs02697541

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₂

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(Cl)ccc1C

InChI:

InChI=1/C15H12Cl3NO2/c1-8-3-4-10(16)7-13(8)19-15(20)9-5-11(17)14(21-2)12(18)6-9/h3-7H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6813 kcal/mol

Physical Properties
Molecular Weight: 344.625 g/mol	logS: -5.76859	SlogP: 5.21612	Reactive groups: 0

Topological Properties
Globularity: 0.0204073	Sterimol/B1: 2.09356	Sterimol/B2: 2.43011	Sterimol/B3: 3.69117
Sterimol/B4: 7.6396	Sterimol/L: 16.2695

Surface and Volume Properties
Accessible surface: 549.03	Positive charged surface: 237.067	Negative charged surface: 311.963	Volume: 287.75
Hydrophobic surface: 511.901	Hydrophilic surface: 37.129

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.