MMsINC Database Search


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MMsINC code: MMs00047678

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1c2c(cc(C(C)(C)C)c(O)c2O)C(=O)CC1(C)C

InChI:

InChI=1/C15H20O4/c1-14(2,3)9-6-8-10(16)7-15(4,5)19-13(8)12(18)11(9)17/h6,17-18H,7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8072 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.40758	SlogP: 3.1391	Reactive groups: 0

Topological Properties
Globularity: 0.101381	Sterimol/B1: 3.1071	Sterimol/B2: 4.10609	Sterimol/B3: 4.25659
Sterimol/B4: 5.09466	Sterimol/L: 13.3694

Surface and Volume Properties
Accessible surface: 473.384	Positive charged surface: 310.649	Negative charged surface: 162.734	Volume: 256.625
Hydrophobic surface: 274.593	Hydrophilic surface: 198.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.