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MMsINC code: MMs03071390

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cccc2CC)c(c1)C(O)=O

InChI:

InChI=1/C18H13Cl2NO2/c1-2-10-4-3-5-12-13(18(22)23)9-16(21-17(10)12)11-6-7-14(19)15(20)8-11/h3-9H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.851 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -6.48227	SlogP: 5.46917	Reactive groups: 0

Topological Properties
Globularity: 0.0282926	Sterimol/B1: 2.06069	Sterimol/B2: 2.53426	Sterimol/B3: 3.45825
Sterimol/B4: 9.98225	Sterimol/L: 15.2221

Surface and Volume Properties
Accessible surface: 559.875	Positive charged surface: 243.312	Negative charged surface: 304.678	Volume: 304
Hydrophobic surface: 434.229	Hydrophilic surface: 125.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03071391
PUBCHEM-ZINC03756742