MMsINC Database Search


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MMsINC code: MMs02258192

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cc(Nc2ccc(Cl)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C13H9Cl2NO2/c14-8-1-4-10(5-2-8)16-12-7-9(15)3-6-11(12)13(17)18/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5641 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.44318	SlogP: 4.4352	Reactive groups: 0

Topological Properties
Globularity: 0.183395	Sterimol/B1: 2.51566	Sterimol/B2: 4.35813	Sterimol/B3: 5.15502
Sterimol/B4: 5.88869	Sterimol/L: 13.1484

Surface and Volume Properties
Accessible surface: 466.785	Positive charged surface: 195.738	Negative charged surface: 271.046	Volume: 236
Hydrophobic surface: 372.481	Hydrophilic surface: 94.304

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

MMs02258193
NCID-ZINC01606177