MMsINC Database Search


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MMsINC code: MMs01434848

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)c1cc(n(c1C)C1CC1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18N2O4/c1-11-9-14(12(2)18(11)13-7-8-13)16(20)10-23-17-6-4-3-5-15(17)19(21)22/h3-6,9,13H,7-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5814 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.84113	SlogP: 3.70524	Reactive groups: 0

Topological Properties
Globularity: 0.01894	Sterimol/B1: 2.26909	Sterimol/B2: 2.59534	Sterimol/B3: 3.39332
Sterimol/B4: 7.44248	Sterimol/L: 16.7983

Surface and Volume Properties
Accessible surface: 558.417	Positive charged surface: 310.4	Negative charged surface: 248.018	Volume: 299.625
Hydrophobic surface: 421.66	Hydrophilic surface: 136.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.