MMsINC Database Search


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

MMsINC code: MMs02854539

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(CCCC)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-2-3-11-20-14-9-10-15(16(18)12-14)17(19)13-7-5-4-6-8-13/h4-10,12,18H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1225 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.19032	SlogP: 3.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0572649	Sterimol/B1: 3.61802	Sterimol/B2: 3.78502	Sterimol/B3: 3.83731
Sterimol/B4: 4.66427	Sterimol/L: 18.0477

Surface and Volume Properties
Accessible surface: 542.187	Positive charged surface: 338.17	Negative charged surface: 204.017	Volume: 273.875
Hydrophobic surface: 440.555	Hydrophilic surface: 101.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.