MMsINC Database Search


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MMsINC code: MMs01873211

Type: Tautomer
Formula: C₁₇H₂₄O₆

SMILES:

O1CCCC1CCC(=O)C1=C(O)C(C(OC)=O)C(CC1=O)(C)C

InChI:

InChI=1/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,14,20H,4-9H2,1-3H3/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4049 kcal/mol

Physical Properties
Molecular Weight: 324.373 g/mol	logS: -2.64906	SlogP: 2.115	Reactive groups: 1

Topological Properties
Globularity: 0.0458197	Sterimol/B1: 1.97208	Sterimol/B2: 3.53608	Sterimol/B3: 4.75465
Sterimol/B4: 5.48391	Sterimol/L: 17.8524

Surface and Volume Properties
Accessible surface: 570.09	Positive charged surface: 432.292	Negative charged surface: 137.797	Volume: 308.375
Hydrophobic surface: 421.74	Hydrophilic surface: 148.35

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

search links for this molecule:

Parent related molecule:

MMs01873207
IBS-ZINC03985060