MMsINC Database Search


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

MMsINC code: MMs02345099

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(Cc1ccccc1)C(=O)CCOCc1ccccc1

InChI:

InChI=1/C17H18O3/c18-17(20-14-16-9-5-2-6-10-16)11-12-19-13-15-7-3-1-4-8-15/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6652 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.55907	SlogP: 3.8695	Reactive groups: 1

Topological Properties
Globularity: 0.0535201	Sterimol/B1: 2.12924	Sterimol/B2: 3.61705	Sterimol/B3: 3.62444
Sterimol/B4: 5.28271	Sterimol/L: 18.8706

Surface and Volume Properties
Accessible surface: 574.859	Positive charged surface: 348.782	Negative charged surface: 226.077	Volume: 280.375
Hydrophobic surface: 518.718	Hydrophilic surface: 56.141

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