MMsINC Database Search


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

MMsINC code: MMs00853727

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H16O3/c1-11-3-8-15(9-12(11)2)19-10-13-4-6-14(7-5-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4256 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.1204	SlogP: 3.84704	Reactive groups: 0

Topological Properties
Globularity: 0.0507547	Sterimol/B1: 3.35827	Sterimol/B2: 3.4862	Sterimol/B3: 3.82938
Sterimol/B4: 5.02477	Sterimol/L: 16.807

Surface and Volume Properties
Accessible surface: 509.353	Positive charged surface: 294.994	Negative charged surface: 214.359	Volume: 254.25
Hydrophobic surface: 403.089	Hydrophilic surface: 106.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00853728
CHEMDIV-ZINC00465194