MMsINC Database Search


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MMsINC code: MMs01368326

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

O(c1cc(ccc1)C(OCc1ccc([N+](=O)[O-])cc1)=O)c1ccccc1

InChI:

InChI=1/C20H15NO5/c22-20(25-14-15-9-11-17(12-10-15)21(23)24)16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3346 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.10745	SlogP: 5.0105	Reactive groups: 0

Topological Properties
Globularity: 0.0594676	Sterimol/B1: 2.30378	Sterimol/B2: 3.59742	Sterimol/B3: 4.39768
Sterimol/B4: 5.80614	Sterimol/L: 20.0491

Surface and Volume Properties
Accessible surface: 619.982	Positive charged surface: 303.716	Negative charged surface: 316.266	Volume: 323.25
Hydrophobic surface: 495.988	Hydrophilic surface: 123.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.