MMsINC Database Search


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MMsINC code: MMs03070689

Type: Ionized
Formula: C₁₇H₁₂Cl₂NO₂-

SMILES:

Clc1ccc2c([nH]c(-c3cc(Cl)ccc3)c2CC(=O)[O-])c1C

InChI:

InChI=1/C17H13Cl2NO2/c1-9-14(19)6-5-12-13(8-15(21)22)17(20-16(9)12)10-3-2-4-11(18)7-10/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.464 kcal/mol

Physical Properties
Molecular Weight: 333.194 g/mol	logS: -5.99033	SlogP: 3.74249	Reactive groups: 0

Topological Properties
Globularity: 0.0716056	Sterimol/B1: 1.9958	Sterimol/B2: 3.35473	Sterimol/B3: 3.62386
Sterimol/B4: 8.64419	Sterimol/L: 15.0172

Surface and Volume Properties
Accessible surface: 532.244	Positive charged surface: 208.619	Negative charged surface: 319.023	Volume: 290.5
Hydrophobic surface: 444.951	Hydrophilic surface: 87.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs03070688
PUBCHEM-ZINC03755117