MMsINC Database Search


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MMsINC code: MMs00606974

Type: Neutral
Formula: C₁₄H₈ClNO₅

SMILES:

Clc1cc(C=O)c(OC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3922 kcal/mol

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

Topological Properties
Globularity: 0.109529	Sterimol/B1: 2.29525	Sterimol/B2: 2.53915	Sterimol/B3: 5.35742
Sterimol/B4: 5.55717	Sterimol/L: 16.3336

Surface and Volume Properties
Accessible surface: 498.533	Positive charged surface: 186.929	Negative charged surface: 311.603	Volume: 249
Hydrophobic surface: 334.68	Hydrophilic surface: 163.853

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.