MMsINC Database Search


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MMsINC code: MMs02918482

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(cc2C)C)c(c1)C(O)=O

InChI:

InChI=1/C18H13Cl2NO2/c1-9-5-10(2)17-13(6-9)14(18(22)23)8-16(21-17)12-4-3-11(19)7-15(12)20/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)=77.256 kcal/mol

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

Topological Properties
Globularity: 0.0397155	Sterimol/B1: 2.92405	Sterimol/B2: 3.94053	Sterimol/B3: 5.19766
Sterimol/B4: 6.54945	Sterimol/L: 16.3186

Surface and Volume Properties
Accessible surface: 555.781	Positive charged surface: 252.096	Negative charged surface: 294.121	Volume: 303.625
Hydrophobic surface: 456.329	Hydrophilic surface: 99.452

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

MMs02918483
PUBCHEM-ZINC02760770