MMsINC Database Search


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MMsINC code: MMs02713468

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(NC(=O)c2cc(C)c(cc2)C)cc(Cl)c1O

InChI:

InChI=1/C15H13Cl2NO2/c1-8-3-4-10(5-9(8)2)15(20)18-11-6-12(16)14(19)13(17)7-11/h3-7,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8577 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.40934	SlogP: 4.56814	Reactive groups: 0

Topological Properties
Globularity: 0.0176801	Sterimol/B1: 2.69165	Sterimol/B2: 3.28304	Sterimol/B3: 3.34435
Sterimol/B4: 5.77412	Sterimol/L: 15.7687

Surface and Volume Properties
Accessible surface: 530.859	Positive charged surface: 237.741	Negative charged surface: 293.118	Volume: 272.625
Hydrophobic surface: 452.548	Hydrophilic surface: 78.311

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.