MMsINC Database Search


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

MMsINC code: MMs00261796

Type: Tautomer
Formula: C₁₇H₂₀O₃

SMILES:

O=C1CC(CC(=O)C1=C(O)CCCC)c1ccccc1

InChI:

InChI=1/C17H20O3/c1-2-3-9-14(18)17-15(19)10-13(11-16(17)20)12-7-5-4-6-8-12/h4-8,13,18H,2-3,9-11H2,1H3/b17-14-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2921 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.29891	SlogP: 3.7045	Reactive groups: 1

Topological Properties
Globularity: 0.0822669	Sterimol/B1: 2.12893	Sterimol/B2: 2.92105	Sterimol/B3: 4.24966
Sterimol/B4: 7.40778	Sterimol/L: 15.2533

Surface and Volume Properties
Accessible surface: 523.349	Positive charged surface: 313.439	Negative charged surface: 209.91	Volume: 278.625
Hydrophobic surface: 402.782	Hydrophilic surface: 120.567

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

Parent related molecule:

MMs00261791
ASINEX-ZINC02059169