MMsINC Database Search


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MMsINC code: MMs02340809

Type: Ionized
Formula: C₁₃H₇ClNO₅-

SMILES:

Clc1cc(Oc2ccc([N+](=O)[O-])cc2C(=O)[O-])ccc1

InChI:

InChI=1/C13H8ClNO5/c14-8-2-1-3-10(6-8)20-12-5-4-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6663 kcal/mol

Physical Properties
Molecular Weight: 292.654 g/mol	logS: -4.92196	SlogP: 2.404	Reactive groups: 0

Topological Properties
Globularity: 0.144381	Sterimol/B1: 3.19271	Sterimol/B2: 3.77317	Sterimol/B3: 5.51708
Sterimol/B4: 5.91534	Sterimol/L: 13.6058

Surface and Volume Properties
Accessible surface: 472.958	Positive charged surface: 156.127	Negative charged surface: 316.831	Volume: 237.625
Hydrophobic surface: 308.21	Hydrophilic surface: 164.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02340808
NCID-ZINC01714710