MMsINC Database Search


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

MMsINC code: MMs00470787

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O1CCC(CC1(C)C)C(O)(CC(OC)=O)c1ccccc1

InChI:

InChI=1/C17H24O4/c1-16(2)11-14(9-10-21-16)17(19,12-15(18)20-3)13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7398 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.87176	SlogP: 2.954	Reactive groups: 1

Topological Properties
Globularity: 0.167112	Sterimol/B1: 2.59049	Sterimol/B2: 5.16196	Sterimol/B3: 5.38499
Sterimol/B4: 5.40135	Sterimol/L: 13.1842

Surface and Volume Properties
Accessible surface: 526.292	Positive charged surface: 381.301	Negative charged surface: 144.99	Volume: 296.75
Hydrophobic surface: 437.408	Hydrophilic surface: 88.884

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.