MMsINC Database Search


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MMsINC code: MMs02617467

Type: Neutral
Formula: C₁₇H₂₃N₃O₆

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(C(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H23N3O6/c1-17(2,3)26-16(23)19-9-7-18(8-10-19)14(15(21)22)12-5-4-6-13(11-12)20(24)25/h4-6,11,14H,7-10H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.226 kcal/mol

Physical Properties
Molecular Weight: 365.386 g/mol	logS: -3.31627	SlogP: 2.3687	Reactive groups: 0

Topological Properties
Globularity: 0.088001	Sterimol/B1: 2.77837	Sterimol/B2: 4.8328	Sterimol/B3: 5.27042
Sterimol/B4: 5.90836	Sterimol/L: 16.5972

Surface and Volume Properties
Accessible surface: 609.424	Positive charged surface: 382.459	Negative charged surface: 226.965	Volume: 332.75
Hydrophobic surface: 379.133	Hydrophilic surface: 230.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.