MMsINC Database Search


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

MMsINC code: MMs01880011

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OC(C(=O)C)C)cc2O

InChI:

InChI=1/C18H16O5/c1-9-5-4-6-13-17(21)16-14(20)7-12(22-11(3)10(2)19)8-15(16)23-18(9)13/h4-8,11,20H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.786 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.52146	SlogP: 3.39362	Reactive groups: 0

Topological Properties
Globularity: 0.0325688	Sterimol/B1: 1.969	Sterimol/B2: 3.51069	Sterimol/B3: 3.60878
Sterimol/B4: 7.52999	Sterimol/L: 16.7654

Surface and Volume Properties
Accessible surface: 550.627	Positive charged surface: 329.13	Negative charged surface: 221.497	Volume: 288.375
Hydrophobic surface: 410.418	Hydrophilic surface: 140.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.