MMsINC Database Search


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MMsINC code: MMs03849185

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C1N2C(C3C1C(=O)N(C)C3=O)CCC2=O

InChI:

InChI=1/C18H20N2O5/c1-19-17(22)14-10-5-7-13(21)20(10)16(15(14)18(19)23)9-4-6-11(24-2)12(8-9)25-3/h4,6,8,10,14-16H,5,7H2,1-3H3/t10-,14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.43 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -2.02284	SlogP: 1.076	Reactive groups: 0

Topological Properties
Globularity: 0.357613	Sterimol/B1: 2.21564	Sterimol/B2: 3.25279	Sterimol/B3: 6.13683
Sterimol/B4: 9.04855	Sterimol/L: 12.5804

Surface and Volume Properties
Accessible surface: 558.869	Positive charged surface: 423.633	Negative charged surface: 135.236	Volume: 311.25
Hydrophobic surface: 438.034	Hydrophilic surface: 120.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.