MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02864854

Type: Neutral
Formula: C₁₄H₁₈O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(CC(O)=O)C(O)=O

InChI:

InChI=1/C14H18O7/c1-19-10-5-8(6-11(20-2)13(10)21-3)4-9(14(17)18)7-12(15)16/h5-6,9H,4,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8869 kcal/mol

Physical Properties
Molecular Weight: 298.291 g/mol	logS: -1.20113	SlogP: 1.43037	Reactive groups: 0

Topological Properties
Globularity: 0.141307	Sterimol/B1: 2.26073	Sterimol/B2: 3.79699	Sterimol/B3: 4.12614
Sterimol/B4: 9.48805	Sterimol/L: 13.6105

Surface and Volume Properties
Accessible surface: 530.929	Positive charged surface: 400.431	Negative charged surface: 130.498	Volume: 269.25
Hydrophobic surface: 338.675	Hydrophilic surface: 192.254

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02864855
PUBCHEM-ZINC02046072