MMsINC Database Search


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MMsINC code: MMs02698136

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)C(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H21NO4/c1-19(2,3)16-8-4-15(5-9-16)13-24-18(21)12-14-6-10-17(11-7-14)20(22)23/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.601 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -6.40579	SlogP: 4.44457	Reactive groups: 1

Topological Properties
Globularity: 0.035455	Sterimol/B1: 2.43586	Sterimol/B2: 2.89587	Sterimol/B3: 4.3425
Sterimol/B4: 4.69844	Sterimol/L: 19.8705

Surface and Volume Properties
Accessible surface: 611.268	Positive charged surface: 341.748	Negative charged surface: 269.52	Volume: 321
Hydrophobic surface: 439.211	Hydrophilic surface: 172.057

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.