MMsINC Database Search


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MMsINC code: MMs00791697

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18N2O4/c1-12(2)13-3-9-16(10-4-13)23-11-17(20)18-14-5-7-15(8-6-14)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.052 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.72628	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0227062	Sterimol/B1: 2.48537	Sterimol/B2: 3.12223	Sterimol/B3: 4.59393
Sterimol/B4: 5.09138	Sterimol/L: 19.8661

Surface and Volume Properties
Accessible surface: 583.263	Positive charged surface: 317.632	Negative charged surface: 265.63	Volume: 297
Hydrophobic surface: 405.224	Hydrophilic surface: 178.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.