MMsINC Database Search


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MMsINC code: MMs02340808

Type: Neutral
Formula: C₁₃H₈ClNO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4943 kcal/mol

Physical Properties
Molecular Weight: 293.662 g/mol	logS: -4.66151	SlogP: 3.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0914413	Sterimol/B1: 2.335	Sterimol/B2: 4.81706	Sterimol/B3: 5.51342
Sterimol/B4: 5.56276	Sterimol/L: 13.5974

Surface and Volume Properties
Accessible surface: 480.919	Positive charged surface: 192.846	Negative charged surface: 288.073	Volume: 234.875
Hydrophobic surface: 305.328	Hydrophilic surface: 175.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02340809
NCID-ZINC01714710