MMsINC Database Search


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MMsINC code: MMs01483190

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc([N+](=O)[O-])c(cc2)C)C)c(OC)cc1

InChI:

InChI=1/C18H17ClN2O6/c1-10-4-5-12(8-15(10)21(24)25)18(23)27-11(2)17(22)20-14-9-13(19)6-7-16(14)26-3/h4-9,11H,1-3H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.919 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.82562	SlogP: 3.74922	Reactive groups: 0

Topological Properties
Globularity: 0.0308585	Sterimol/B1: 2.70341	Sterimol/B2: 4.75245	Sterimol/B3: 5.05171
Sterimol/B4: 5.85906	Sterimol/L: 18.6185

Surface and Volume Properties
Accessible surface: 644.103	Positive charged surface: 333.099	Negative charged surface: 311.004	Volume: 338
Hydrophobic surface: 483.642	Hydrophilic surface: 160.461

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.