MMsINC Database Search


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MMsINC code: MMs00607706

Type: Neutral
Formula: C₁₄H₈ClNO₅

SMILES:

Clc1cc(ccc1OC(=O)c1ccccc1[N+](=O)[O-])C=O

InChI:

InChI=1/C14H8ClNO5/c15-11-7-9(8-17)5-6-13(11)21-14(18)10-3-1-2-4-12(10)16(19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6161 kcal/mol

Physical Properties
Molecular Weight: 305.673 g/mol	logS: -5.02957	SlogP: 3.2799	Reactive groups: 1

Topological Properties
Globularity: 0.0363281	Sterimol/B1: 2.66971	Sterimol/B2: 3.19246	Sterimol/B3: 3.45007
Sterimol/B4: 6.49615	Sterimol/L: 15.4546

Surface and Volume Properties
Accessible surface: 481.484	Positive charged surface: 200.682	Negative charged surface: 280.802	Volume: 248.125
Hydrophobic surface: 333.447	Hydrophilic surface: 148.037

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.