MMsINC Database Search


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MMsINC code: MMs00733243

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(c1cc(ccc1)C(=O)NC1CCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O4/c21-18(19-14-5-1-2-6-14)13-4-3-7-17(12-13)24-16-10-8-15(9-11-16)20(22)23/h3-4,7-12,14H,1-2,5-6H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6615 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -5.05987	SlogP: 4.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0620133	Sterimol/B1: 2.31023	Sterimol/B2: 2.38177	Sterimol/B3: 4.50419
Sterimol/B4: 7.90892	Sterimol/L: 17.4211

Surface and Volume Properties
Accessible surface: 581.823	Positive charged surface: 318.309	Negative charged surface: 263.514	Volume: 304.25
Hydrophobic surface: 467.693	Hydrophilic surface: 114.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.