MMsINC Database Search


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MMsINC code: MMs01485785

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)c1cc(n(c1C)C1CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O4/c1-11-9-16(12(2)18(11)13-3-4-13)17(20)10-23-15-7-5-14(6-8-15)19(21)22/h5-9,13H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6473 kcal/mol

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

Topological Properties
Globularity: 0.0169445	Sterimol/B1: 2.2151	Sterimol/B2: 2.56155	Sterimol/B3: 3.4187
Sterimol/B4: 7.07159	Sterimol/L: 18.496

Surface and Volume Properties
Accessible surface: 569.874	Positive charged surface: 305.586	Negative charged surface: 264.287	Volume: 300.75
Hydrophobic surface: 414.273	Hydrophilic surface: 155.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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.