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MMsINC code: MMs00939319

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1CNc1ccccc1C(O)=O

InChI:

InChI=1/C14H11Cl2NO2/c15-11-5-3-6-12(16)10(11)8-17-13-7-2-1-4-9(13)14(18)19/h1-7,17H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5783 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -4.38722	SlogP: 4.5701	Reactive groups: 0

Topological Properties
Globularity: 0.101162	Sterimol/B1: 3.54613	Sterimol/B2: 4.65761	Sterimol/B3: 4.76356
Sterimol/B4: 6.19069	Sterimol/L: 14.0645

Surface and Volume Properties
Accessible surface: 490.172	Positive charged surface: 215.318	Negative charged surface: 274.853	Volume: 253.625
Hydrophobic surface: 398.175	Hydrophilic surface: 91.997

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00939320
CHEMDIV-ZINC04636434