MMsINC Database Search


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

MMsINC code: MMs02676518

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(Cc1ccccc1)C(COCc1ccccc1)CO

InChI:

InChI=1/C17H20O3/c18-11-17(20-13-16-9-5-2-6-10-16)14-19-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1631 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.20908	SlogP: 3.3137	Reactive groups: 0

Topological Properties
Globularity: 0.139332	Sterimol/B1: 2.895	Sterimol/B2: 3.18555	Sterimol/B3: 4.46006
Sterimol/B4: 7.33496	Sterimol/L: 14.3922

Surface and Volume Properties
Accessible surface: 566.28	Positive charged surface: 378.729	Negative charged surface: 187.551	Volume: 284
Hydrophobic surface: 516.462	Hydrophilic surface: 49.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.