MMsINC Database Search


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MMsINC code: MMs00393899

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O=C1N(CC)C(=O)C2C1C(NC2(C(OC)=O)CO)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O5/c1-4-20-15(22)12-13(16(20)23)18(9-21,17(24)25-3)19-14(12)11-7-5-10(2)6-8-11/h5-8,12-14,19,21H,4,9H2,1-3H3/t12-,13-,14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0023 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -2.39667	SlogP: 0.26002	Reactive groups: 0

Topological Properties
Globularity: 0.155822	Sterimol/B1: 2.40018	Sterimol/B2: 3.6402	Sterimol/B3: 4.65356
Sterimol/B4: 8.77652	Sterimol/L: 14.2128

Surface and Volume Properties
Accessible surface: 552.941	Positive charged surface: 378.919	Negative charged surface: 174.022	Volume: 320.5
Hydrophobic surface: 403.517	Hydrophilic surface: 149.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.