MMsINC Database Search


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MMsINC code: MMs03072230

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1c2c(nc(cc2C(O)=O)-c2ccc(Cl)cc2)c(cc1)C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-2-7-13(19)15-12(17(21)22)8-14(20-16(9)15)10-3-5-11(18)6-4-10/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0127 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.96705	SlogP: 5.21522	Reactive groups: 0

Topological Properties
Globularity: 0.0147344	Sterimol/B1: 2.1792	Sterimol/B2: 2.68494	Sterimol/B3: 3.00157
Sterimol/B4: 9.0278	Sterimol/L: 15.4255

Surface and Volume Properties
Accessible surface: 531.885	Positive charged surface: 214.707	Negative charged surface: 304.151	Volume: 283.625
Hydrophobic surface: 432.578	Hydrophilic surface: 99.307

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

MMs03072231
PUBCHEM-ZINC03757651