MMsINC Database Search


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MMsINC code: MMs01692887

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O=C1CC(CC(NC(C(O)c2ccc([N+](=O)[O-])cc2)CO)=C1)(C)C

InChI:

InChI=1/C17H22N2O5/c1-17(2)8-12(7-14(21)9-17)18-15(10-20)16(22)11-3-5-13(6-4-11)19(23)24/h3-7,15-16,18,20,22H,8-10H2,1-2H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.721 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.55814	SlogP: 1.9472	Reactive groups: 1

Topological Properties
Globularity: 0.199187	Sterimol/B1: 3.93103	Sterimol/B2: 4.29944	Sterimol/B3: 4.40131
Sterimol/B4: 8.08783	Sterimol/L: 12.2023

Surface and Volume Properties
Accessible surface: 549.761	Positive charged surface: 314.616	Negative charged surface: 235.145	Volume: 309.75
Hydrophobic surface: 308.378	Hydrophilic surface: 241.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.