MMsINC Database Search


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

MMsINC code: MMs00056464

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C(C(OC)=O)c1ccccc1)c1cc(ccc1OC)C=O

InChI:

InChI=1/C17H16O5/c1-20-14-9-8-12(11-18)10-15(14)22-16(17(19)21-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.444 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.66782	SlogP: 2.8963	Reactive groups: 1

Topological Properties
Globularity: 0.159813	Sterimol/B1: 2.44921	Sterimol/B2: 3.42174	Sterimol/B3: 4.84068
Sterimol/B4: 8.53873	Sterimol/L: 13.4356

Surface and Volume Properties
Accessible surface: 556.729	Positive charged surface: 372.697	Negative charged surface: 184.032	Volume: 282.75
Hydrophobic surface: 462.049	Hydrophilic surface: 94.68

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.