MMsINC Database Search


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MMsINC code: MMs02698606

Type: Neutral
Formula: C₁₆H₁₁NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)c1cc(ccc1)C=O

InChI:

InChI=1/C16H11NO7/c1-23-15(19)11-6-12(8-13(7-11)17(21)22)16(20)24-14-4-2-3-10(5-14)9-18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4214 kcal/mol

Physical Properties
Molecular Weight: 329.264 g/mol	logS: -4.67701	SlogP: 2.4131	Reactive groups: 1

Topological Properties
Globularity: 0.0615473	Sterimol/B1: 2.37066	Sterimol/B2: 3.83452	Sterimol/B3: 4.35405
Sterimol/B4: 7.86071	Sterimol/L: 17.6827

Surface and Volume Properties
Accessible surface: 565.827	Positive charged surface: 303.603	Negative charged surface: 262.224	Volume: 279.75
Hydrophobic surface: 347.878	Hydrophilic surface: 217.949

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.