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MMsINC code: MMs02308060

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(ccc(Cl)c2)c(c1)C(O)=O

InChI:

InChI=1/C16H9Cl2NO2/c17-10-3-1-9(2-4-10)14-8-13(16(20)21)12-6-5-11(18)7-15(12)19-14/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.332 kcal/mol

Physical Properties
Molecular Weight: 318.159 g/mol	logS: -5.80658	SlogP: 4.9068	Reactive groups: 0

Topological Properties
Globularity: 0.000101464	Sterimol/B1: 2.10153	Sterimol/B2: 2.11313	Sterimol/B3: 4.27252
Sterimol/B4: 7.42028	Sterimol/L: 15.419

Surface and Volume Properties
Accessible surface: 509.762	Positive charged surface: 192.429	Negative charged surface: 306.262	Volume: 268.5
Hydrophobic surface: 401.614	Hydrophilic surface: 108.148

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02308061
NCID-ZINC01671971