MMsINC Database Search


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MMsINC code: MMs01557204

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C

InChI:

InChI=1/C18H17ClN2O6/c1-11(13-5-3-4-6-14(13)19)20-17(22)10-27-18(23)12-7-8-16(26-2)15(9-12)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.515 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.60919	SlogP: 3.3865	Reactive groups: 0

Topological Properties
Globularity: 0.0254204	Sterimol/B1: 2.15876	Sterimol/B2: 3.44578	Sterimol/B3: 5.02434
Sterimol/B4: 6.54701	Sterimol/L: 19.7966

Surface and Volume Properties
Accessible surface: 645.586	Positive charged surface: 337.126	Negative charged surface: 308.46	Volume: 337.25
Hydrophobic surface: 471.13	Hydrophilic surface: 174.456

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.