MMsINC Database Search


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MMsINC code: MMs01549111

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₇

SMILES:

Clc1cc(ccc1)CNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C18H17ClN2O7/c1-26-15-7-13(14(21(24)25)8-16(15)27-2)18(23)28-10-17(22)20-9-11-4-3-5-12(19)6-11/h3-8H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.866 kcal/mol

Physical Properties
Molecular Weight: 408.794 g/mol	logS: -5.33236	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.0280839	Sterimol/B1: 2.51966	Sterimol/B2: 3.70504	Sterimol/B3: 4.60363
Sterimol/B4: 8.91666	Sterimol/L: 20.8742

Surface and Volume Properties
Accessible surface: 673.961	Positive charged surface: 393.742	Negative charged surface: 280.219	Volume: 346.625
Hydrophobic surface: 501.362	Hydrophilic surface: 172.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.