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MMsINC code: MMs01831791

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1ccc(N2C(=O)C(N(C(=O)CCC(O)=O)CC=C)CC2=O)cc1

InChI:

InChI=1/C18H20N2O6/c1-3-10-19(15(21)8-9-17(23)24)14-11-16(22)20(18(14)25)12-4-6-13(26-2)7-5-12/h3-7,14H,1,8-11H2,2H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0127 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -2.27192	SlogP: 1.2065	Reactive groups: 0

Topological Properties
Globularity: 0.121072	Sterimol/B1: 3.65639	Sterimol/B2: 5.22159	Sterimol/B3: 5.37705
Sterimol/B4: 6.11055	Sterimol/L: 16.5484

Surface and Volume Properties
Accessible surface: 604.828	Positive charged surface: 384.223	Negative charged surface: 220.605	Volume: 330.25
Hydrophobic surface: 382.936	Hydrophilic surface: 221.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01831792
IBS-ZINC02321607