MMsINC Database Search


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MMsINC code: MMs00606763

Type: Neutral
Formula: C₁₄H₈ClNO₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1ccc(cc1)C=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4369 kcal/mol

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

Topological Properties
Globularity: 0.0474403	Sterimol/B1: 2.28328	Sterimol/B2: 3.85668	Sterimol/B3: 4.22583
Sterimol/B4: 4.79688	Sterimol/L: 16.6777

Surface and Volume Properties
Accessible surface: 500.267	Positive charged surface: 208.907	Negative charged surface: 291.361	Volume: 248.25
Hydrophobic surface: 335.41	Hydrophilic surface: 164.857

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.