MMsINC Database Search


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MMsINC code: MMs01791868

Type: Tautomer
Formula: C₁₇H₂₄O₆

SMILES:

O1CCCC1CC/C(/O)=C/1\C(=O)C(C(OC)=O)C(CC\1=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/h10,14,18H,4-9H2,1-3H3/b13-11-/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7789 kcal/mol

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

Topological Properties
Globularity: 0.191447	Sterimol/B1: 2.39895	Sterimol/B2: 4.32724	Sterimol/B3: 4.41402
Sterimol/B4: 8.36773	Sterimol/L: 14.2785

Surface and Volume Properties
Accessible surface: 562.891	Positive charged surface: 405.508	Negative charged surface: 157.383	Volume: 308.875
Hydrophobic surface: 414.116	Hydrophilic surface: 148.775

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:

MMs01791864
IBS-ZINC02127902