MMsINC Database Search


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MMsINC code: MMs02644813

Type: Ionized
Formula: C₁₄H₈ClN₂O₅-

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H9ClN2O5/c15-11-5-4-8(7-12(11)17(21)22)13(18)16-10-3-1-2-9(6-10)14(19)20/h1-7H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6451 kcal/mol

Physical Properties
Molecular Weight: 319.68 g/mol	logS: -5.10924	SlogP: 1.864	Reactive groups: 0

Topological Properties
Globularity: 0.025981	Sterimol/B1: 2.44068	Sterimol/B2: 3.15207	Sterimol/B3: 3.30829
Sterimol/B4: 6.45011	Sterimol/L: 16.1053

Surface and Volume Properties
Accessible surface: 513.139	Positive charged surface: 170.545	Negative charged surface: 342.594	Volume: 257.75
Hydrophobic surface: 303.189	Hydrophilic surface: 209.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02644812
PUBCHEM-ZINC00241648