MMsINC Database Search


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MMsINC code: MMs00622785

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO5/c1-13-17(7-4-8-18(13)21(24)25)20(23)26-12-19(22)16-10-9-14-5-2-3-6-15(14)11-16/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.917 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.69444	SlogP: 4.09612	Reactive groups: 0

Topological Properties
Globularity: 0.00347927	Sterimol/B1: 2.18065	Sterimol/B2: 2.26606	Sterimol/B3: 2.56673
Sterimol/B4: 6.82959	Sterimol/L: 20.2281

Surface and Volume Properties
Accessible surface: 581.516	Positive charged surface: 284.078	Negative charged surface: 287.853	Volume: 316.125
Hydrophobic surface: 448.757	Hydrophilic surface: 132.759

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.