MMsINC Database Search


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MMsINC code: MMs02793675

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C)C)c1ccc([N+](=O)[O-])cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.282 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.70333	SlogP: 3.53756	Reactive groups: 0

Topological Properties
Globularity: 0.0511836	Sterimol/B1: 2.22806	Sterimol/B2: 2.52959	Sterimol/B3: 5.13943
Sterimol/B4: 6.58661	Sterimol/L: 17.8384

Surface and Volume Properties
Accessible surface: 561.544	Positive charged surface: 305.094	Negative charged surface: 256.45	Volume: 295.625
Hydrophobic surface: 448.092	Hydrophilic surface: 113.452

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.