MMsINC Database Search


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MMsINC code: MMs02996886

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(CC)c1cc(ccc1O)CC(C(=O)C)C(OCC)=O

InChI:

InChI=1/C15H20O5/c1-4-19-14-9-11(6-7-13(14)17)8-12(10(3)16)15(18)20-5-2/h6-7,9,12,17H,4-5,8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6929 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.26612	SlogP: 2.10167	Reactive groups: 0

Topological Properties
Globularity: 0.0831684	Sterimol/B1: 2.44272	Sterimol/B2: 3.28015	Sterimol/B3: 4.31967
Sterimol/B4: 7.90092	Sterimol/L: 15.7844

Surface and Volume Properties
Accessible surface: 540.121	Positive charged surface: 367.836	Negative charged surface: 172.285	Volume: 273.75
Hydrophobic surface: 391.55	Hydrophilic surface: 148.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.