MMsINC Database Search


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MMsINC code: MMs00777531

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H18N2O4/c1-11-6-12(2)8-15(7-11)23-10-17(20)18-16-5-4-14(19(21)22)9-13(16)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)=103.055 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.33023	SlogP: 3.53756	Reactive groups: 0

Topological Properties
Globularity: 0.0151373	Sterimol/B1: 2.18343	Sterimol/B2: 2.56117	Sterimol/B3: 3.48845
Sterimol/B4: 7.22518	Sterimol/L: 18.4126

Surface and Volume Properties
Accessible surface: 581.61	Positive charged surface: 315.049	Negative charged surface: 266.561	Volume: 299
Hydrophobic surface: 454.732	Hydrophilic surface: 126.878

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.