MMsINC Database Search


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MMsINC code: MMs01552617

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc(C(OCC(=O)c2ccc(OC)cc2)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12ClNO6/c1-23-12-5-2-10(3-6-12)15(19)9-24-16(20)13-8-11(17)4-7-14(13)18(21)22/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9164 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -5.44076	SlogP: 3.2965	Reactive groups: 0

Topological Properties
Globularity: 0.027543	Sterimol/B1: 2.88347	Sterimol/B2: 3.50927	Sterimol/B3: 3.94006
Sterimol/B4: 5.97956	Sterimol/L: 18.464

Surface and Volume Properties
Accessible surface: 573.501	Positive charged surface: 272.897	Negative charged surface: 300.603	Volume: 292.5
Hydrophobic surface: 428.963	Hydrophilic surface: 144.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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.