MMsINC Database Search


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MMsINC code: MMs03006228

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)C(O)=C1c1ccc(OC)cc1

InChI:

InChI=1/C16H11NO6/c1-22-11-5-2-9(3-6-11)16-15(19)14(18)12-8-10(17(20)21)4-7-13(12)23-16/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.339 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -5.06318	SlogP: 3.1053	Reactive groups: 1

Topological Properties
Globularity: 0.0268857	Sterimol/B1: 2.55028	Sterimol/B2: 3.12326	Sterimol/B3: 3.37526
Sterimol/B4: 5.67578	Sterimol/L: 17.5518

Surface and Volume Properties
Accessible surface: 526.538	Positive charged surface: 287.174	Negative charged surface: 239.363	Volume: 265.875
Hydrophobic surface: 354.361	Hydrophilic surface: 172.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.