MMsINC Database Search


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MMsINC code: MMs03882656

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O1C(C1COC(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccccc1

InChI:

InChI=1/C16H13NO6/c18-16(22-13-8-6-12(7-9-13)17(19)20)21-10-14-15(23-14)11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4881 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.65747	SlogP: 3.3458	Reactive groups: 1

Topological Properties
Globularity: 0.0251829	Sterimol/B1: 2.65103	Sterimol/B2: 3.18538	Sterimol/B3: 3.7489
Sterimol/B4: 4.76679	Sterimol/L: 19.5931

Surface and Volume Properties
Accessible surface: 568.781	Positive charged surface: 276.482	Negative charged surface: 292.3	Volume: 278.25
Hydrophobic surface: 409.083	Hydrophilic surface: 159.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.