MMsINC Database Search


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

MMsINC code: MMs02865053

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C)c1ccccc1CC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-19-16-11-7-6-10-14(16)12-15(17(18)20-2)13-8-4-3-5-9-13/h3-11,15H,12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3517 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.58239	SlogP: 3.19447	Reactive groups: 0

Topological Properties
Globularity: 0.1795	Sterimol/B1: 2.37173	Sterimol/B2: 3.65108	Sterimol/B3: 4.29791
Sterimol/B4: 8.38054	Sterimol/L: 14.0719

Surface and Volume Properties
Accessible surface: 520.229	Positive charged surface: 354.536	Negative charged surface: 165.693	Volume: 275
Hydrophobic surface: 498.391	Hydrophilic surface: 21.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.