MMsINC Database Search


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MMsINC code: MMs01767959

Type: Neutral
Formula: C₂₂H₁₃NO₆

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)c1cc([N+](=O)[O-])ccc1)cc2)c1ccccc1

InChI:

InChI=1/C22H13NO6/c24-21-18-10-9-17(29-22(25)15-7-4-8-16(11-15)23(26)27)12-20(18)28-13-19(21)14-5-2-1-3-6-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.119 kcal/mol

Physical Properties
Molecular Weight: 387.347 g/mol	logS: -7.16357	SlogP: 4.4302	Reactive groups: 1

Topological Properties
Globularity: 0.0240487	Sterimol/B1: 3.1707	Sterimol/B2: 3.2498	Sterimol/B3: 4.14632
Sterimol/B4: 4.85762	Sterimol/L: 21.1316

Surface and Volume Properties
Accessible surface: 629.709	Positive charged surface: 285.639	Negative charged surface: 344.07	Volume: 341
Hydrophobic surface: 485.824	Hydrophilic surface: 143.885

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.