MMsINC Database Search


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MMsINC code: MMs03540354

Type: Neutral
Formula: C₂₀H₁₁NO₇

SMILES:

O1C2(c3c(ccc([N+](=O)[O-])c3)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C20H11NO7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)20(14)16-7-10(21(25)26)1-4-13(16)19(24)28-20/h1-9,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.132 kcal/mol

Physical Properties
Molecular Weight: 377.308 g/mol	logS: -6.04009	SlogP: 3.8855	Reactive groups: 0

Topological Properties
Globularity: 0.369911	Sterimol/B1: 2.44354	Sterimol/B2: 5.13597	Sterimol/B3: 5.72258
Sterimol/B4: 9.55786	Sterimol/L: 12.8178

Surface and Volume Properties
Accessible surface: 561.194	Positive charged surface: 256.266	Negative charged surface: 304.929	Volume: 310.375
Hydrophobic surface: 324.282	Hydrophilic surface: 236.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.