MMsINC Database Search


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MMsINC code: MMs03881842

Type: Neutral
Formula: C₂₀H₁₁NO₇

SMILES:

O1C2(C3C(Oc4c2ccc(O)c4)=CC(=O)C=C3)c2c(ccc([N+](=O)[O-])c2)C
1=O

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/h1-9,14,23H/t14-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.209 kcal/mol

Physical Properties
Molecular Weight: 377.308 g/mol	logS: -5.91848	SlogP: 3.0573	Reactive groups: 1

Topological Properties
Globularity: 0.226074	Sterimol/B1: 4.69825	Sterimol/B2: 5.10442	Sterimol/B3: 5.98442
Sterimol/B4: 6.66258	Sterimol/L: 12.6279

Surface and Volume Properties
Accessible surface: 545.998	Positive charged surface: 238.258	Negative charged surface: 307.74	Volume: 306.375
Hydrophobic surface: 302.402	Hydrophilic surface: 243.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.