MMsINC Database Search


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MMsINC code: MMs01548771

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1C

InChI:

InChI=1/C18H17ClN2O6/c1-10-5-4-6-12(17(10)21(24)25)18(23)27-9-16(22)20-14-7-11(2)13(19)8-15(14)26-3/h4-8H,9H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.584 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.65888	SlogP: 3.66914	Reactive groups: 0

Topological Properties
Globularity: 0.0204583	Sterimol/B1: 3.07347	Sterimol/B2: 3.63469	Sterimol/B3: 5.2466
Sterimol/B4: 5.5136	Sterimol/L: 19.0797

Surface and Volume Properties
Accessible surface: 650.57	Positive charged surface: 356.558	Negative charged surface: 294.012	Volume: 337.875
Hydrophobic surface: 504.763	Hydrophilic surface: 145.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.