MMsINC Database Search


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MMsINC code: MMs00170717

Type: Neutral
Formula: C₁₆H₁₂ClNO₇

SMILES:

Clc1ccc(Oc2cc(C(OC)=O)c([N+](=O)[O-])cc2C(OC)=O)cc1

InChI:

InChI=1/C16H12ClNO7/c1-23-15(19)11-8-14(25-10-5-3-9(17)4-6-10)12(16(20)24-2)7-13(11)18(21)22/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.725 kcal/mol

Physical Properties
Molecular Weight: 365.725 g/mol	logS: -5.45557	SlogP: 3.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0766247	Sterimol/B1: 3.21177	Sterimol/B2: 3.70942	Sterimol/B3: 5.29083
Sterimol/B4: 7.22044	Sterimol/L: 14.7289

Surface and Volume Properties
Accessible surface: 583.948	Positive charged surface: 325.001	Negative charged surface: 258.947	Volume: 299.625
Hydrophobic surface: 448.013	Hydrophilic surface: 135.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.