MMsINC Database Search


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MMsINC code: MMs01473292

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

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

InChI:

InChI=1/C16H14ClNO5/c1-11-3-2-4-14(15(11)18(20)21)16(19)23-10-9-22-13-7-5-12(17)6-8-13/h2-8H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7222 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.29632	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0408334	Sterimol/B1: 3.30016	Sterimol/B2: 3.371	Sterimol/B3: 4.2112
Sterimol/B4: 4.77381	Sterimol/L: 18.1813

Surface and Volume Properties
Accessible surface: 581.239	Positive charged surface: 280.862	Negative charged surface: 300.377	Volume: 291.5
Hydrophobic surface: 483.508	Hydrophilic surface: 97.731

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