MMsINC Database Search


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MMsINC code: MMs01716787

Type: Neutral
Formula: C₁₉H₁₂ClNO₆

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1oc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H12ClNO6/c20-14-3-1-2-13(10-14)16(22)11-26-19(23)18-9-8-17(27-18)12-4-6-15(7-5-12)21(24)25/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0662 kcal/mol

Physical Properties
Molecular Weight: 385.759 g/mol	logS: -7.53713	SlogP: 4.5479	Reactive groups: 0

Topological Properties
Globularity: 0.00154752	Sterimol/B1: 2.37453	Sterimol/B2: 2.37558	Sterimol/B3: 3.2165
Sterimol/B4: 7.70055	Sterimol/L: 20.4448

Surface and Volume Properties
Accessible surface: 633.346	Positive charged surface: 259.237	Negative charged surface: 374.109	Volume: 328.875
Hydrophobic surface: 468.462	Hydrophilic surface: 164.884

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.