MMsINC Database Search


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MMsINC code: MMs03483140

Type: Neutral
Formula: C₁₅H₁₈O₈

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OC(C(O)CO)C(O)C=O)=O

InChI:

InChI=1/C15H18O8/c1-22-13-6-9(2-4-10(13)18)3-5-14(21)23-15(11(19)7-16)12(20)8-17/h2-7,11-12,15,17-20H,8H2,1H3/b5-3+/t11-,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.995 kcal/mol

Physical Properties
Molecular Weight: 326.301 g/mol	logS: -1.38579	SlogP: -0.7612	Reactive groups: 1

Topological Properties
Globularity: 0.066156	Sterimol/B1: 2.28319	Sterimol/B2: 2.47421	Sterimol/B3: 4.83478
Sterimol/B4: 6.41071	Sterimol/L: 16.2925

Surface and Volume Properties
Accessible surface: 576.566	Positive charged surface: 374.751	Negative charged surface: 201.815	Volume: 288.75
Hydrophobic surface: 328.007	Hydrophilic surface: 248.559

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.