MMsINC Database Search


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MMsINC code: MMs00837398

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃

SMILES:

Clc1cc(C(=O)Nc2ccccc2C)c(cc1Cl)C(O)=O

InChI:

InChI=1/C15H11Cl2NO3/c1-8-4-2-3-5-13(8)18-14(19)9-6-11(16)12(17)7-10(9)15(20)21/h2-7H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2939 kcal/mol

Physical Properties
Molecular Weight: 324.163 g/mol	logS: -4.95332	SlogP: 4.25232	Reactive groups: 0

Topological Properties
Globularity: 0.0284705	Sterimol/B1: 2.56452	Sterimol/B2: 3.34991	Sterimol/B3: 3.57208
Sterimol/B4: 7.52391	Sterimol/L: 15.1338

Surface and Volume Properties
Accessible surface: 510.275	Positive charged surface: 223.849	Negative charged surface: 286.426	Volume: 271.25
Hydrophobic surface: 403.764	Hydrophilic surface: 106.511

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00837399
CHEMDIV-ZINC00191310