MMsINC Database Search


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MMsINC code: MMs00488008

Type: Ionized
Formula: C₁₄H₆ClNO₇-2

SMILES:

Clc1ccc(Oc2cc(C(=O)[O-])c([N+](=O)[O-])cc2C(=O)[O-])cc1

InChI:

InChI=1/C14H8ClNO7/c15-7-1-3-8(4-2-7)23-12-6-9(13(17)18)11(16(21)22)5-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7032 kcal/mol

Physical Properties
Molecular Weight: 335.655 g/mol	logS: -5.15181	SlogP: 0.7675	Reactive groups: 0

Topological Properties
Globularity: 0.122313	Sterimol/B1: 3.17767	Sterimol/B2: 4.6209	Sterimol/B3: 4.87178
Sterimol/B4: 5.98807	Sterimol/L: 14.5997

Surface and Volume Properties
Accessible surface: 506.176	Positive charged surface: 148.538	Negative charged surface: 357.638	Volume: 260.375
Hydrophobic surface: 269.145	Hydrophilic surface: 237.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00488007
CHEMBLOCK-ZINC00039176