MMsINC Database Search


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MMsINC code: MMs00476776

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(C(C)C1=O)C(O)CC(C1C2C(=CC1O)C)=C

InChI:

InChI=1/C15H20O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8-14,16-17H,1,4H2,2-3H3/t8-,9+,10-,11+,12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.272 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.25054	SlogP: 1.0381	Reactive groups: 0

Topological Properties
Globularity: 0.24403	Sterimol/B1: 3.44974	Sterimol/B2: 3.75914	Sterimol/B3: 4.20001
Sterimol/B4: 5.7351	Sterimol/L: 11.4834

Surface and Volume Properties
Accessible surface: 441.972	Positive charged surface: 307.809	Negative charged surface: 134.163	Volume: 249.5
Hydrophobic surface: 271.799	Hydrophilic surface: 170.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.