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MMsINC code: MMs00197231

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O1CCCC1CN1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H21NO6/c1-10(20)15-16(11-5-6-13(21)14(8-11)24-2)19(18(23)17(15)22)9-12-4-3-7-25-12/h5-6,8,12,16,21-22H,3-4,7,9H2,1-2H3/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2065 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -2.48551	SlogP: 1.9597	Reactive groups: 1

Topological Properties
Globularity: 0.214224	Sterimol/B1: 2.42817	Sterimol/B2: 3.96303	Sterimol/B3: 6.42672
Sterimol/B4: 6.62559	Sterimol/L: 13.5512

Surface and Volume Properties
Accessible surface: 572.861	Positive charged surface: 410.003	Negative charged surface: 162.858	Volume: 317.625
Hydrophobic surface: 398.874	Hydrophilic surface: 173.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00197232
ASINEX-ZINC00860929