MMsINC Database Search


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MMsINC code: MMs01367419

Type: Neutral
Formula: C₁₅H₁₂ClNO₅

SMILES:

Clc1ccccc1OCC(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C15H12ClNO5/c16-13-3-1-2-4-14(13)21-10-15(18)22-9-11-5-7-12(8-6-11)17(19)20/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9024 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -5.13585	SlogP: 3.6368	Reactive groups: 1

Topological Properties
Globularity: 0.0402854	Sterimol/B1: 2.56479	Sterimol/B2: 3.61673	Sterimol/B3: 3.61928
Sterimol/B4: 6.54888	Sterimol/L: 18.0618

Surface and Volume Properties
Accessible surface: 560.992	Positive charged surface: 245.145	Negative charged surface: 315.847	Volume: 274.625
Hydrophobic surface: 429.306	Hydrophilic surface: 131.686

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.