MMsINC Database Search


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MMsINC code: MMs02686549

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC=2CC(CC(=O)C=2)c2ccc(Cl)cc2)c(O)cc1

InChI:

InChI=1/C18H15Cl2NO2/c19-13-3-1-11(2-4-13)12-7-15(10-16(22)8-12)21-17-9-14(20)5-6-18(17)23/h1-6,9-10,12,21,23H,7-8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5179 kcal/mol

Physical Properties
Molecular Weight: 348.229 g/mol	logS: -4.8073	SlogP: 5.1415	Reactive groups: 1

Topological Properties
Globularity: 0.125653	Sterimol/B1: 3.21525	Sterimol/B2: 3.91553	Sterimol/B3: 4.69332
Sterimol/B4: 6.94324	Sterimol/L: 15.0539

Surface and Volume Properties
Accessible surface: 549.445	Positive charged surface: 243.606	Negative charged surface: 305.84	Volume: 306.875
Hydrophobic surface: 441.719	Hydrophilic surface: 107.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.