MMsINC Database Search


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MMsINC code: MMs01587729

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₃

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1cc(Cl)ccc1)C

InChI:

InChI=1/C17H15Cl2NO3/c1-11(14-7-2-3-8-15(14)19)20-16(21)10-23-17(22)12-5-4-6-13(18)9-12/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5647 kcal/mol

Physical Properties
Molecular Weight: 352.217 g/mol	logS: -5.50287	SlogP: 4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0364392	Sterimol/B1: 2.20461	Sterimol/B2: 3.65342	Sterimol/B3: 4.99889
Sterimol/B4: 5.7352	Sterimol/L: 18.2123

Surface and Volume Properties
Accessible surface: 597.195	Positive charged surface: 267.602	Negative charged surface: 329.593	Volume: 310.25
Hydrophobic surface: 504.304	Hydrophilic surface: 92.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.