MMsINC Database Search


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MMsINC code: MMs02790765

Type: Neutral
Formula: C₂₀H₁₁NO₆

SMILES:

O1c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C20H11NO6/c22-19(12-5-7-13(8-6-12)21(24)25)26-14-9-10-16-15-3-1-2-4-17(15)20(23)27-18(16)11-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.47 kcal/mol

Physical Properties
Molecular Weight: 361.309 g/mol	logS: -7.59585	SlogP: 4.0136	Reactive groups: 0

Topological Properties
Globularity: 0.0341829	Sterimol/B1: 2.93523	Sterimol/B2: 3.27392	Sterimol/B3: 3.97994
Sterimol/B4: 5.98613	Sterimol/L: 19.7999

Surface and Volume Properties
Accessible surface: 578.708	Positive charged surface: 249.149	Negative charged surface: 318.866	Volume: 308.625
Hydrophobic surface: 408.958	Hydrophilic surface: 169.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.