MMsINC Database Search


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MMsINC code: MMs01654180

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)N(Cc1cc(OC)ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.565 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.17599	SlogP: 3.3386	Reactive groups: 0

Topological Properties
Globularity: 0.0935753	Sterimol/B1: 2.54314	Sterimol/B2: 3.14343	Sterimol/B3: 5.21532
Sterimol/B4: 6.72094	Sterimol/L: 19.4155

Surface and Volume Properties
Accessible surface: 644.108	Positive charged surface: 353.299	Negative charged surface: 290.81	Volume: 340.75
Hydrophobic surface: 499.552	Hydrophilic surface: 144.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.