MMsINC Database Search


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MMsINC code: MMs02886563

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.71 kcal/mol

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

Topological Properties
Globularity: 0.0218428	Sterimol/B1: 2.22045	Sterimol/B2: 3.50934	Sterimol/B3: 4.21642
Sterimol/B4: 4.37246	Sterimol/L: 19.8192

Surface and Volume Properties
Accessible surface: 569.791	Positive charged surface: 275.132	Negative charged surface: 294.659	Volume: 277.75
Hydrophobic surface: 410.686	Hydrophilic surface: 159.105

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.