MMsINC Database Search


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MMsINC code: MMs02552040

Type: Neutral
Formula: C₁₃H₈ClNO₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1-c1oc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C13H8ClNO5/c14-11-4-1-8(15(18)19)7-10(11)12-5-2-9(20-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9959 kcal/mol

Physical Properties
Molecular Weight: 293.662 g/mol	logS: -5.53137	SlogP: 3.606	Reactive groups: 0

Topological Properties
Globularity: 0.0473269	Sterimol/B1: 2.89256	Sterimol/B2: 3.63934	Sterimol/B3: 4.65196
Sterimol/B4: 5.23967	Sterimol/L: 14.3467

Surface and Volume Properties
Accessible surface: 493.702	Positive charged surface: 198.363	Negative charged surface: 295.339	Volume: 238.5
Hydrophobic surface: 303.807	Hydrophilic surface: 189.895

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

MMs02552041
OAKWOOD-ZINC04294423