MMsINC Database Search


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MMsINC code: MMs00614121

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₅-

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C15H11ClN2O5/c1-8-10(15(20)21)3-2-4-13(8)17-14(19)11-7-9(18(22)23)5-6-12(11)16/h2-7H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4734 kcal/mol

Physical Properties
Molecular Weight: 333.707 g/mol	logS: -5.26971	SlogP: 2.17242	Reactive groups: 0

Topological Properties
Globularity: 0.0814316	Sterimol/B1: 2.83837	Sterimol/B2: 2.87592	Sterimol/B3: 4.8539
Sterimol/B4: 6.53645	Sterimol/L: 14.9786

Surface and Volume Properties
Accessible surface: 525.202	Positive charged surface: 187.945	Negative charged surface: 337.257	Volume: 276.25
Hydrophobic surface: 339.473	Hydrophilic surface: 185.729

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:

MMs00614120
CHEMBRIDGE-ZINC00434963