MMsINC Database Search


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

MMsINC code: MMs03070018

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1CC)CC(O)=O

InChI:

InChI=1/C17H18O3/c1-2-15-10-14(11-17(18)19)8-9-16(15)20-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1893 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.90972	SlogP: 3.72144	Reactive groups: 0

Topological Properties
Globularity: 0.0847795	Sterimol/B1: 2.47013	Sterimol/B2: 3.34912	Sterimol/B3: 3.83159
Sterimol/B4: 7.05907	Sterimol/L: 16.7377

Surface and Volume Properties
Accessible surface: 535.812	Positive charged surface: 332.023	Negative charged surface: 203.789	Volume: 273.75
Hydrophobic surface: 414.844	Hydrophilic surface: 120.968

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

MMs03070019
PUBCHEM-ZINC03750794