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MMsINC code: MMs01905099

Type: Tautomer
Formula: C₁₇H₂₁NO₅

SMILES:

O(C)c1cc(ccc1O)C\1N(CCCC)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C17H21NO5/c1-4-5-8-18-15(14(10(2)19)16(21)17(18)22)11-6-7-12(20)13(9-11)23-3/h6-7,9,15,19-20H,4-5,8H2,1-3H3/b14-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0841 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.83469	SlogP: 2.5808	Reactive groups: 1

Topological Properties
Globularity: 0.258159	Sterimol/B1: 2.69894	Sterimol/B2: 3.62119	Sterimol/B3: 6.18182
Sterimol/B4: 7.35739	Sterimol/L: 13.0662

Surface and Volume Properties
Accessible surface: 557.008	Positive charged surface: 370.35	Negative charged surface: 186.658	Volume: 306.25
Hydrophobic surface: 355.969	Hydrophilic surface: 201.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01905096
IBS-ZINC04889008