MMsINC Database Search


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MMsINC code: MMs00663710

Type: Neutral
Formula: C₂₁H₁₄ClNO₆

SMILES:

Clc1ccccc1C(=O)COC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C21H14ClNO6/c22-19-7-2-1-6-18(19)20(24)13-28-21(25)14-4-3-5-17(12-14)29-16-10-8-15(9-11-16)23(26)27/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.032 kcal/mol

Physical Properties
Molecular Weight: 411.797 g/mol	logS: -7.17309	SlogP: 5.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0346019	Sterimol/B1: 2.85317	Sterimol/B2: 3.24797	Sterimol/B3: 4.55559
Sterimol/B4: 7.91423	Sterimol/L: 19.743

Surface and Volume Properties
Accessible surface: 660.723	Positive charged surface: 289.173	Negative charged surface: 371.55	Volume: 354.375
Hydrophobic surface: 514.965	Hydrophilic surface: 145.758

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.