MMsINC Database Search


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MMsINC code: MMs03068424

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H15Cl2NO3/c1-2-24-11-4-6-16-13(8-11)14(9-17(22)23)18(21-16)12-5-3-10(19)7-15(12)20/h3-8,21H,2,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.34 kcal/mol

Physical Properties
Molecular Weight: 364.228 g/mol	logS: -5.947	SlogP: 5.16747	Reactive groups: 0

Topological Properties
Globularity: 0.0639127	Sterimol/B1: 3.71425	Sterimol/B2: 4.62459	Sterimol/B3: 5.18944
Sterimol/B4: 5.1973	Sterimol/L: 18.5993

Surface and Volume Properties
Accessible surface: 585.567	Positive charged surface: 297.199	Negative charged surface: 285.49	Volume: 317
Hydrophobic surface: 448.372	Hydrophilic surface: 137.195

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068425
PUBCHEM-ZINC03746371