MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03928818

Type: Neutral
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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7343 kcal/mol

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

Topological Properties
Globularity: 0.171169	Sterimol/B1: 2.34572	Sterimol/B2: 3.51837	Sterimol/B3: 4.51491
Sterimol/B4: 8.00918	Sterimol/L: 13.8567

Surface and Volume Properties
Accessible surface: 530.364	Positive charged surface: 322.76	Negative charged surface: 207.604	Volume: 322.75
Hydrophobic surface: 357.417	Hydrophilic surface: 172.947

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:

Ions/Tautomers related molecules

MMs03928819
SIAL-ZINC05314689