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MMsINC code: MMs02913958

Type: Neutral
Formula: C₁₇H₁₀Cl₃NO₂

SMILES:

Clc1c(ccc(Cl)c1Cl)-c1nc2c(cc(cc2)C)c(c1)C(O)=O

InChI:

InChI=1/C17H10Cl3NO2/c1-8-2-5-13-10(6-8)11(17(22)23)7-14(21-13)9-3-4-12(18)16(20)15(9)19/h2-7H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1189 kcal/mol

Physical Properties
Molecular Weight: 366.631 g/mol	logS: -7.01479	SlogP: 5.86862	Reactive groups: 0

Topological Properties
Globularity: 0.0372227	Sterimol/B1: 2.86531	Sterimol/B2: 3.83192	Sterimol/B3: 3.92894
Sterimol/B4: 6.72466	Sterimol/L: 16.3354

Surface and Volume Properties
Accessible surface: 555.61	Positive charged surface: 225.846	Negative charged surface: 319.651	Volume: 299.625
Hydrophobic surface: 454.529	Hydrophilic surface: 101.081

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

MMs02913959
PUBCHEM-ZINC02738078