MMsINC Database Search


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MMsINC code: MMs01577662

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc(c2OCOCc2c1)COC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H12ClNO6/c17-12-5-10-7-22-9-24-15(10)11(6-12)8-23-16(19)13-3-1-2-4-14(13)18(20)21/h1-6H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8505 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -5.07995	SlogP: 4.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0488389	Sterimol/B1: 2.20122	Sterimol/B2: 4.4985	Sterimol/B3: 4.64211
Sterimol/B4: 5.9567	Sterimol/L: 15.5779

Surface and Volume Properties
Accessible surface: 553.351	Positive charged surface: 277.657	Negative charged surface: 275.694	Volume: 288.125
Hydrophobic surface: 403.281	Hydrophilic surface: 150.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.