MMsINC Database Search


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MMsINC code: MMs00110230

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₂

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CCC(O)=O

InChI:

InChI=1/C15H11Cl2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3373 kcal/mol

Physical Properties
Molecular Weight: 308.164 g/mol	logS: -4.76181	SlogP: 4.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0575362	Sterimol/B1: 2.68976	Sterimol/B2: 2.84402	Sterimol/B3: 3.13128
Sterimol/B4: 9.70595	Sterimol/L: 12.8828

Surface and Volume Properties
Accessible surface: 504.903	Positive charged surface: 198.846	Negative charged surface: 294.332	Volume: 263.25
Hydrophobic surface: 405.799	Hydrophilic surface: 99.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00110231
ASINEX-ZINC00289994