MMsINC Database Search


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MMsINC code: MMs00530376

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)cnc1Oc1ccc(OC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H13Cl2NO3/c1-12-3-2-4-13(9-12)19(23)25-16-7-5-15(6-8-16)24-18-17(21)10-14(20)11-22-18/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.824 kcal/mol

Physical Properties
Molecular Weight: 374.223 g/mol	logS: -6.27727	SlogP: 5.70832	Reactive groups: 0

Topological Properties
Globularity: 0.0334919	Sterimol/B1: 2.88209	Sterimol/B2: 3.51686	Sterimol/B3: 4.42213
Sterimol/B4: 5.68315	Sterimol/L: 19.7265

Surface and Volume Properties
Accessible surface: 624.576	Positive charged surface: 298.451	Negative charged surface: 326.126	Volume: 324.75
Hydrophobic surface: 588.275	Hydrophilic surface: 36.301

Pharmacophoric Properties
Hydrogen bond donors: 0	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.