MMsINC Database Search


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MMsINC code: MMs01384846

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1ccccc1C(=O)NC(C(OCCOc1cc(Cl)ccc1)=O)C

InChI:

InChI=1/C18H17Cl2NO4/c1-12(21-17(22)15-7-2-3-8-16(15)20)18(23)25-10-9-24-14-6-4-5-13(19)11-14/h2-8,11-12H,9-10H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.399 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.57969	SlogP: 3.7339	Reactive groups: 0

Topological Properties
Globularity: 0.0389884	Sterimol/B1: 1.969	Sterimol/B2: 4.27633	Sterimol/B3: 5.03979
Sterimol/B4: 5.29661	Sterimol/L: 20.3915

Surface and Volume Properties
Accessible surface: 646.317	Positive charged surface: 324.824	Negative charged surface: 321.493	Volume: 334.375
Hydrophobic surface: 563.449	Hydrophilic surface: 82.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.