MMsINC Database Search


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

MMsINC code: MMs00637380

Type: Neutral
Formula: C₁₉H₁₈O₇

SMILES:

o1c(C)c(cc1C(OC)=O)COc1cc2c(oc(C)c2C(OC)=O)cc1

InChI:

InChI=1/C19H18O7/c1-10-12(7-16(25-10)18(20)22-3)9-24-13-5-6-15-14(8-13)17(11(2)26-15)19(21)23-4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5527 kcal/mol

Physical Properties
Molecular Weight: 358.346 g/mol	logS: -5.7903	SlogP: 4.06124	Reactive groups: 0

Topological Properties
Globularity: 0.0131796	Sterimol/B1: 2.19541	Sterimol/B2: 2.82556	Sterimol/B3: 3.40101
Sterimol/B4: 8.91615	Sterimol/L: 18.7168

Surface and Volume Properties
Accessible surface: 646.646	Positive charged surface: 412.136	Negative charged surface: 228.986	Volume: 330.125
Hydrophobic surface: 536.478	Hydrophilic surface: 110.168

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

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: no related molecules available.