MMsINC Database Search


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MMsINC code: MMs03071684

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(Cl)cc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2512 kcal/mol

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

Topological Properties
Globularity: 0.000101922	Sterimol/B1: 2.10157	Sterimol/B2: 2.11215	Sterimol/B3: 3.13051
Sterimol/B4: 7.5727	Sterimol/L: 15.4227

Surface and Volume Properties
Accessible surface: 510.331	Positive charged surface: 193.502	Negative charged surface: 305.758	Volume: 269
Hydrophobic surface: 400.873	Hydrophilic surface: 109.458

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

MMs03071685
PUBCHEM-ZINC03757126