MMsINC Database Search


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MMsINC code: MMs03504335

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O1C(C)C(O)C2C(CC(=O)C=C2)C1OC

InChI:

InChI=1/C11H16O4/c1-6-10(13)8-4-3-7(12)5-9(8)11(14-2)15-6/h3-4,6,8-11,13H,5H2,1-2H3/t6-,8-,9+,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2716 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -0.7308	SlogP: 0.4999	Reactive groups: 1

Topological Properties
Globularity: 0.253691	Sterimol/B1: 2.28261	Sterimol/B2: 2.95704	Sterimol/B3: 4.264
Sterimol/B4: 6.6337	Sterimol/L: 10.7904

Surface and Volume Properties
Accessible surface: 395.525	Positive charged surface: 290.464	Negative charged surface: 105.061	Volume: 200.25
Hydrophobic surface: 279.807	Hydrophilic surface: 115.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.