MMsINC Database Search


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MMsINC code: MMs01624357

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1ccc(OC(=O)c2cccc(C)c2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H10ClNO4/c1-9-3-2-4-12(13(9)16(18)19)14(17)20-11-7-5-10(15)6-8-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7322 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -5.18393	SlogP: 3.77582	Reactive groups: 0

Topological Properties
Globularity: 0.0658556	Sterimol/B1: 3.25524	Sterimol/B2: 3.35431	Sterimol/B3: 3.81549
Sterimol/B4: 5.81635	Sterimol/L: 15.7352

Surface and Volume Properties
Accessible surface: 489.374	Positive charged surface: 202.02	Negative charged surface: 287.354	Volume: 248
Hydrophobic surface: 402.762	Hydrophilic surface: 86.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.