MMsINC Database Search


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MMsINC code: MMs03529660

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C18H15Cl2NO3/c1-2-24-18(23)12-5-3-6-13(11-12)21-17(22)10-9-14-15(19)7-4-8-16(14)20/h3-11H,2H2,1H3,(H,21,22)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.617 kcal/mol

Physical Properties
Molecular Weight: 364.228 g/mol	logS: -6.03821	SlogP: 4.822	Reactive groups: 0

Topological Properties
Globularity: 0.0885131	Sterimol/B1: 3.70663	Sterimol/B2: 4.42444	Sterimol/B3: 4.61629
Sterimol/B4: 7.51412	Sterimol/L: 14.9463

Surface and Volume Properties
Accessible surface: 606.797	Positive charged surface: 318.238	Negative charged surface: 288.559	Volume: 323.875
Hydrophobic surface: 524.166	Hydrophilic surface: 82.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.