MMsINC Database Search


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MMsINC code: MMs01449839

Type: Neutral
Formula: C₁₇H₁₆ClNO₇

SMILES:

Clc1ccc(OCCOC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1

InChI:

InChI=1/C17H16ClNO7/c1-23-15-9-13(14(19(21)22)10-16(15)24-2)17(20)26-8-7-25-12-5-3-11(18)4-6-12/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.791 kcal/mol

Physical Properties
Molecular Weight: 381.768 g/mol	logS: -5.23661	SlogP: 3.5012	Reactive groups: 0

Topological Properties
Globularity: 0.0503415	Sterimol/B1: 2.37607	Sterimol/B2: 2.55701	Sterimol/B3: 4.81892
Sterimol/B4: 8.24822	Sterimol/L: 18.8263

Surface and Volume Properties
Accessible surface: 639.651	Positive charged surface: 376.682	Negative charged surface: 262.97	Volume: 325.25
Hydrophobic surface: 517.68	Hydrophilic surface: 121.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.