MMsINC Database Search


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MMsINC code: MMs00670029

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C18H17Cl2NO3/c1-11(2)17(22)21-15-5-3-4-12(8-15)18(23)24-10-13-6-7-14(19)9-16(13)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9785 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -5.61608	SlogP: 5.2113	Reactive groups: 0

Topological Properties
Globularity: 0.0210138	Sterimol/B1: 2.54558	Sterimol/B2: 3.66037	Sterimol/B3: 4.15041
Sterimol/B4: 7.2477	Sterimol/L: 19.3734

Surface and Volume Properties
Accessible surface: 617.265	Positive charged surface: 294.084	Negative charged surface: 323.18	Volume: 327.875
Hydrophobic surface: 505.11	Hydrophilic surface: 112.155

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.