MMsINC Database Search


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MMsINC code: MMs00604461

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

O(C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.989 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.10745	SlogP: 4.6594	Reactive groups: 0

Topological Properties
Globularity: 0.0290868	Sterimol/B1: 2.92463	Sterimol/B2: 3.5298	Sterimol/B3: 3.6648
Sterimol/B4: 3.95202	Sterimol/L: 21.7628

Surface and Volume Properties
Accessible surface: 624.446	Positive charged surface: 298.125	Negative charged surface: 326.321	Volume: 321.375
Hydrophobic surface: 503.567	Hydrophilic surface: 120.879

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.