MMsINC Database Search


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MMsINC code: MMs00634976

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(CC)C(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-3-16(23-13-8-5-4-6-9-13)17(20)18-14-10-7-11-15(12(14)2)19(21)22/h4-11,16H,3H2,1-2H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.124 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.91137	SlogP: 3.69932	Reactive groups: 0

Topological Properties
Globularity: 0.0503238	Sterimol/B1: 2.40913	Sterimol/B2: 2.64624	Sterimol/B3: 4.62019
Sterimol/B4: 7.32647	Sterimol/L: 17.2043

Surface and Volume Properties
Accessible surface: 551.514	Positive charged surface: 285.015	Negative charged surface: 266.499	Volume: 295.625
Hydrophobic surface: 421.692	Hydrophilic surface: 129.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.