MMsINC Database Search


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MMsINC code: MMs00726367

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(OC)cc1)c1ccc2c(CCCC2)c1C

InChI:

InChI=1/C19H19NO5/c1-12-15-6-4-3-5-13(15)7-9-17(12)25-19(21)14-8-10-18(24-2)16(11-14)20(22)23/h7-11H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.542 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -6.37626	SlogP: 4.00976	Reactive groups: 0

Topological Properties
Globularity: 0.0729818	Sterimol/B1: 2.20609	Sterimol/B2: 2.93591	Sterimol/B3: 5.38282
Sterimol/B4: 6.01644	Sterimol/L: 18.3165

Surface and Volume Properties
Accessible surface: 581.72	Positive charged surface: 360.394	Negative charged surface: 221.325	Volume: 315.25
Hydrophobic surface: 477.953	Hydrophilic surface: 103.767

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.