MMsINC Database Search


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

MMsINC code: MMs02220798

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

o1cc(cc1)C(=O)CCC(CC(=O)C(O)C(C)C)C

InChI:

InChI=1/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4833 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -2.8306	SlogP: 2.8547	Reactive groups: 1

Topological Properties
Globularity: 0.0465437	Sterimol/B1: 2.41097	Sterimol/B2: 2.50767	Sterimol/B3: 4.58513
Sterimol/B4: 4.66865	Sterimol/L: 17.7193

Surface and Volume Properties
Accessible surface: 520.384	Positive charged surface: 299.527	Negative charged surface: 220.857	Volume: 271.75
Hydrophobic surface: 360.922	Hydrophilic surface: 159.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.