MMsINC Database Search


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MMsINC code: MMs01676125

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)\C=C\c1cc([N+](=O)[O-])c(N(C)C)cc1

InChI:

InChI=1/C19H18N2O5/c1-20(2)15-6-3-13(11-16(15)21(23)24)4-7-17(22)14-5-8-18-19(12-14)26-10-9-25-18/h3-8,11-12H,9-10H2,1-2H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.102 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.93075	SlogP: 3.3281	Reactive groups: 1

Topological Properties
Globularity: 0.0194835	Sterimol/B1: 2.39616	Sterimol/B2: 2.5617	Sterimol/B3: 4.74876
Sterimol/B4: 6.71217	Sterimol/L: 18.5944

Surface and Volume Properties
Accessible surface: 603.619	Positive charged surface: 379.899	Negative charged surface: 223.72	Volume: 325.125
Hydrophobic surface: 477.071	Hydrophilic surface: 126.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.