MMsINC Database Search


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

MMsINC code: MMs02498644

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C(C2C(C(OC2=O)c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18O6/c1-23-13-7-3-11(4-8-13)17-15-16(20(22)25-17)18(26-19(15)21)12-5-9-14(24-2)10-6-12/h3-10,15-18H,1-2H3/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7502 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -3.85408	SlogP: 3.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0830369	Sterimol/B1: 3.30444	Sterimol/B2: 4.22498	Sterimol/B3: 4.31209
Sterimol/B4: 7.82261	Sterimol/L: 14.8869

Surface and Volume Properties
Accessible surface: 581.215	Positive charged surface: 373.621	Negative charged surface: 207.594	Volume: 322.5
Hydrophobic surface: 444.79	Hydrophilic surface: 136.425

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

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.