MMsINC Database Search


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MMsINC code: MMs02638123

Type: Neutral
Formula: C₁₅H₈ClNO₄

SMILES:

Clc1cc2c(OC(=CC2=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H8ClNO4/c16-10-3-6-14-12(7-10)13(18)8-15(21-14)9-1-4-11(5-2-9)17(19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4713 kcal/mol

Physical Properties
Molecular Weight: 301.685 g/mol	logS: -6.07301	SlogP: 3.8644	Reactive groups: 1

Topological Properties
Globularity: 4.78659e-07	Sterimol/B1: 2.09754	Sterimol/B2: 2.10266	Sterimol/B3: 3.53586
Sterimol/B4: 5.39492	Sterimol/L: 16.9316

Surface and Volume Properties
Accessible surface: 489.994	Positive charged surface: 175.15	Negative charged surface: 314.844	Volume: 250.25
Hydrophobic surface: 366.224	Hydrophilic surface: 123.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.