MMsINC Database Search


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MMsINC code: MMs02009434

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O4/c1-13-4-2-5-16(12-13)23-11-3-6-17(20)18-14-7-9-15(10-8-14)19(21)22/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1612 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.77953	SlogP: 3.70092	Reactive groups: 0

Topological Properties
Globularity: 0.0111444	Sterimol/B1: 2.34521	Sterimol/B2: 2.47431	Sterimol/B3: 3.00965
Sterimol/B4: 5.81064	Sterimol/L: 20.8417

Surface and Volume Properties
Accessible surface: 597.193	Positive charged surface: 332.353	Negative charged surface: 264.84	Volume: 298.375
Hydrophobic surface: 466.118	Hydrophilic surface: 131.075

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.