MMsINC Database Search


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MMsINC code: MMs03928819

Type: Tautomer
Formula: C₁₉H₂₆O₅

SMILES:

OC=1CC(CC(=O)C=1C(C(=O)C)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C19H26O5/c1-10(20)15(16-11(21)6-18(2,3)7-12(16)22)17-13(23)8-19(4,5)9-14(17)24/h15-16,23H,6-9H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8031 kcal/mol

Physical Properties
Molecular Weight: 334.412 g/mol	logS: -2.91553	SlogP: 2.9672	Reactive groups: 1

Topological Properties
Globularity: 0.120904	Sterimol/B1: 2.28743	Sterimol/B2: 3.82032	Sterimol/B3: 4.15464
Sterimol/B4: 7.79542	Sterimol/L: 14.8235

Surface and Volume Properties
Accessible surface: 535.933	Positive charged surface: 337.965	Negative charged surface: 197.969	Volume: 322.75
Hydrophobic surface: 366.91	Hydrophilic surface: 169.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03928818
SIAL-ZINC05314689