MMsINC Database Search


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

MMsINC code: MMs00630167

Type: Neutral
Formula: C₁₇H₁₈O₇

SMILES:

O1c2c(ccc(OC(C(OC)=O)C)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C17H18O7/c1-9-12-6-5-11(23-10(2)16(19)22-4)7-14(12)24-17(20)13(9)8-15(18)21-3/h5-7,10H,8H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5794 kcal/mol

Physical Properties
Molecular Weight: 334.324 g/mol	logS: -4.18684	SlogP: 1.8825	Reactive groups: 1

Topological Properties
Globularity: 0.0450357	Sterimol/B1: 2.37356	Sterimol/B2: 3.52713	Sterimol/B3: 3.79989
Sterimol/B4: 6.20938	Sterimol/L: 19.3133

Surface and Volume Properties
Accessible surface: 584.42	Positive charged surface: 398.193	Negative charged surface: 186.227	Volume: 301.875
Hydrophobic surface: 433.208	Hydrophilic surface: 151.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.