MMsINC Database Search


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MMsINC code: MMs02668597

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1)C(O)C

InChI:

InChI=1/C15H13Cl2NO2/c1-9(19)10-3-2-4-12(7-10)18-15(20)13-6-5-11(16)8-14(13)17/h2-9,19H,1H3,(H,18,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9858 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -4.92168	SlogP: 4.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0295971	Sterimol/B1: 2.18708	Sterimol/B2: 2.7751	Sterimol/B3: 3.63616
Sterimol/B4: 6.09575	Sterimol/L: 16.5651

Surface and Volume Properties
Accessible surface: 522.361	Positive charged surface: 247.539	Negative charged surface: 274.821	Volume: 271.875
Hydrophobic surface: 428.586	Hydrophilic surface: 93.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.