MMsINC Database Search


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

MMsINC code: MMs02859254

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)CC(C(=O)c1cc2c(cc(cc2)CC)cc1)C)C

InChI:

InChI=1/C18H20O3/c1-4-13-5-6-15-11-16(8-7-14(15)10-13)18(20)12(2)9-17(19)21-3/h5-8,10-12H,4,9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.921 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.93059	SlogP: 3.78407	Reactive groups: 1

Topological Properties
Globularity: 0.0404278	Sterimol/B1: 2.14892	Sterimol/B2: 2.77991	Sterimol/B3: 4.78469
Sterimol/B4: 5.38475	Sterimol/L: 18.837

Surface and Volume Properties
Accessible surface: 560.399	Positive charged surface: 353.023	Negative charged surface: 194.401	Volume: 290.5
Hydrophobic surface: 456.121	Hydrophilic surface: 104.278

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.