MMsINC Database Search


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MMsINC code: MMs00660691

Type: Neutral
Formula: C₂₀H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)COC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C20H14ClNO5/c21-16-6-4-14(5-7-16)13-26-20(23)15-2-1-3-19(12-15)27-18-10-8-17(9-11-18)22(24)25/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.179 kcal/mol

Physical Properties
Molecular Weight: 383.787 g/mol	logS: -6.84174	SlogP: 5.6639	Reactive groups: 0

Topological Properties
Globularity: 0.053194	Sterimol/B1: 2.18708	Sterimol/B2: 2.27785	Sterimol/B3: 4.98014
Sterimol/B4: 8.02395	Sterimol/L: 20.3204

Surface and Volume Properties
Accessible surface: 642.659	Positive charged surface: 278.898	Negative charged surface: 363.761	Volume: 336.25
Hydrophobic surface: 520.54	Hydrophilic surface: 122.119

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.