MMsINC Database Search


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MMsINC code: MMs00822195

Type: Neutral
Formula: C₂₀H₁₁NO₅

SMILES:

O(c1c2c(C(=O)c3c(cccc3)C2=O)c([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C20H11NO5/c22-19-13-8-4-5-9-14(13)20(23)18-16(26-12-6-2-1-3-7-12)11-10-15(17(18)19)21(24)25/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.359 kcal/mol

Physical Properties
Molecular Weight: 345.31 g/mol	logS: -6.45794	SlogP: 4.1625	Reactive groups: 0

Topological Properties
Globularity: 0.115035	Sterimol/B1: 2.95468	Sterimol/B2: 4.77221	Sterimol/B3: 4.77483
Sterimol/B4: 7.74019	Sterimol/L: 13.3531

Surface and Volume Properties
Accessible surface: 536.565	Positive charged surface: 252.239	Negative charged surface: 284.326	Volume: 298.625
Hydrophobic surface: 418.215	Hydrophilic surface: 118.35

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.