MMsINC Database Search


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MMsINC code: MMs03957630

Type: Ionized
Formula: C₁₄H₈ClN₂O₆-

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C14H9ClN2O6/c15-10-3-1-7(5-12(10)17(22)23)13(19)16-11-4-2-8(18)6-9(11)14(20)21/h1-6,18H,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8104 kcal/mol

Physical Properties
Molecular Weight: 335.679 g/mol	logS: -4.74729	SlogP: 1.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0409952	Sterimol/B1: 2.097	Sterimol/B2: 3.98859	Sterimol/B3: 4.81812
Sterimol/B4: 5.04619	Sterimol/L: 15.8465

Surface and Volume Properties
Accessible surface: 513.122	Positive charged surface: 185.084	Negative charged surface: 328.039	Volume: 263
Hydrophobic surface: 280.458	Hydrophilic surface: 232.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03957629
VITASM-ZINC04695634