MMsINC Database Search


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MMsINC code: MMs01442591

Type: Neutral
Formula: C₂₀H₁₅NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2ccc3c(cccc3)c2O)COC1

InChI:

InChI=1/C20H15NO7/c22-18-16-4-2-1-3-12(16)5-6-17(18)20(23)27-10-14-8-15(21(24)25)7-13-9-26-11-28-19(13)14/h1-8,22H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.689 kcal/mol

Physical Properties
Molecular Weight: 381.34 g/mol	logS: -5.86159	SlogP: 4.2099	Reactive groups: 0

Topological Properties
Globularity: 0.00608571	Sterimol/B1: 2.54615	Sterimol/B2: 2.6751	Sterimol/B3: 5.39722
Sterimol/B4: 5.6768	Sterimol/L: 17.9942

Surface and Volume Properties
Accessible surface: 609.5	Positive charged surface: 328.721	Negative charged surface: 269.708	Volume: 326.875
Hydrophobic surface: 404.866	Hydrophilic surface: 204.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.