MMsINC Database Search


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MMsINC code: MMs01538486

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.807 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.99236	SlogP: 3.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0189756	Sterimol/B1: 2.02388	Sterimol/B2: 4.46536	Sterimol/B3: 4.64312
Sterimol/B4: 4.64667	Sterimol/L: 21.8132

Surface and Volume Properties
Accessible surface: 654.668	Positive charged surface: 335.446	Negative charged surface: 319.222	Volume: 338.75
Hydrophobic surface: 450.889	Hydrophilic surface: 203.779

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.