MMsINC Database Search


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

MMsINC code: MMs03521673

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1c2c(c(O)c(C)c(O)c2C)C(=O)CC1c1ccccc1

InChI:

InChI=1/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7767 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.13587	SlogP: 3.51664	Reactive groups: 0

Topological Properties
Globularity: 0.06068	Sterimol/B1: 3.41186	Sterimol/B2: 3.46643	Sterimol/B3: 4.68076
Sterimol/B4: 5.297	Sterimol/L: 15.0038

Surface and Volume Properties
Accessible surface: 504.239	Positive charged surface: 315.405	Negative charged surface: 188.835	Volume: 269.375
Hydrophobic surface: 395.75	Hydrophilic surface: 108.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.