MMsINC Database Search


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MMsINC code: MMs03071569

Type: Ionized
Formula: C₁₈H₁₂Cl₂NO₂-

SMILES:

Clc1ccc(Cl)cc1-c1nc2c(c(c1)C(=O)[O-])c(cc(c2)C)C

InChI:

InChI=1/C18H13Cl2NO2/c1-9-5-10(2)17-13(18(22)23)8-15(21-16(17)6-9)12-7-11(19)3-4-14(12)20/h3-8H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3574 kcal/mol

Physical Properties
Molecular Weight: 345.205 g/mol	logS: -7.01487	SlogP: 4.18894	Reactive groups: 0

Topological Properties
Globularity: 0.0643479	Sterimol/B1: 2.21757	Sterimol/B2: 4.00183	Sterimol/B3: 4.55368
Sterimol/B4: 8.65452	Sterimol/L: 14.3252

Surface and Volume Properties
Accessible surface: 548.364	Positive charged surface: 214.413	Negative charged surface: 326.239	Volume: 301.875
Hydrophobic surface: 463.976	Hydrophilic surface: 84.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03071568
PUBCHEM-ZINC03756972