MMsINC Database Search


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

MMsINC code: MMs02288214

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1C2c3cc(OC)ccc3OCC2(O)Cc2c1cccc2

InChI:

InChI=1/C17H16O4/c1-19-12-6-7-15-13(8-12)16-17(18,10-20-15)9-11-4-2-3-5-14(11)21-16/h2-8,16,18H,9-10H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0067 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.43409	SlogP: 2.59037	Reactive groups: 0

Topological Properties
Globularity: 0.0758398	Sterimol/B1: 3.04391	Sterimol/B2: 3.38098	Sterimol/B3: 3.77518
Sterimol/B4: 5.90393	Sterimol/L: 15.4167

Surface and Volume Properties
Accessible surface: 496.615	Positive charged surface: 334.281	Negative charged surface: 162.335	Volume: 263.75
Hydrophobic surface: 435.423	Hydrophilic surface: 61.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.