MMsINC Database Search


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

MMsINC code: MMs03485807

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-13(17(19)20)21-16-11-9-15(10-12-16)18(2,3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0663 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.90513	SlogP: 3.8644	Reactive groups: 0

Topological Properties
Globularity: 0.127139	Sterimol/B1: 3.32845	Sterimol/B2: 3.55256	Sterimol/B3: 4.46344
Sterimol/B4: 6.19481	Sterimol/L: 14.6788

Surface and Volume Properties
Accessible surface: 527.289	Positive charged surface: 312.678	Negative charged surface: 214.611	Volume: 287.625
Hydrophobic surface: 378.833	Hydrophilic surface: 148.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03485808
PUBCHEM-ZINC06007558