MMsINC Database Search


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MMsINC code: MMs03071214

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(c(c1)C(O)=O)c(ccc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.55 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -6.44097	SlogP: 5.52364	Reactive groups: 0

Topological Properties
Globularity: 0.0159269	Sterimol/B1: 2.75493	Sterimol/B2: 2.79221	Sterimol/B3: 4.3368
Sterimol/B4: 7.20061	Sterimol/L: 15.4768

Surface and Volume Properties
Accessible surface: 538.625	Positive charged surface: 225.022	Negative charged surface: 303.03	Volume: 301.125
Hydrophobic surface: 443.513	Hydrophilic surface: 95.112

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

MMs03071215
PUBCHEM-ZINC03756548