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MMsINC code: MMs02307974

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

O(C)c1cc(ccc1OC)CC(C(C(O)=O)C(O)=O)C

InChI:

InChI=1/C14H18O6/c1-8(12(13(15)16)14(17)18)6-9-4-5-10(19-2)11(7-9)20-3/h4-5,7-8,12H,6H2,1-3H3,(H,15,16)(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6158 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -2.29927	SlogP: 1.66777	Reactive groups: 0

Topological Properties
Globularity: 0.091518	Sterimol/B1: 3.05493	Sterimol/B2: 4.01284	Sterimol/B3: 4.04388
Sterimol/B4: 5.46516	Sterimol/L: 14.7697

Surface and Volume Properties
Accessible surface: 495.84	Positive charged surface: 358.073	Negative charged surface: 137.767	Volume: 260.875
Hydrophobic surface: 306.949	Hydrophilic surface: 188.891

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02307975
NCID-ZINC01671874