MMsINC Database Search


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MMsINC code: MMs00796689

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(c1cc(ccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O4/c21-18(19-11-2-1-3-12-19)14-5-4-6-17(13-14)24-16-9-7-15(8-10-16)20(22)23/h4-10,13H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4658 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.75211	SlogP: 4.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0691248	Sterimol/B1: 2.37109	Sterimol/B2: 2.44652	Sterimol/B3: 5.14348
Sterimol/B4: 6.74316	Sterimol/L: 17.361

Surface and Volume Properties
Accessible surface: 561.98	Positive charged surface: 322.594	Negative charged surface: 239.386	Volume: 302.375
Hydrophobic surface: 448.08	Hydrophilic surface: 113.9

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.