MMsINC Database Search


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

MMsINC code: MMs02514771

Type: Neutral
Formula: C₁₅H₂₄O₄

SMILES:

OC(=O)C12CC(CCC1C(C(O)=O)(C)C)(CCC2)C

InChI:

InChI=1/C15H24O4/c1-13(2,11(16)17)10-5-8-14(3)6-4-7-15(10,9-14)12(18)19/h10H,4-9H2,1-3H3,(H,16,17)(H,18,19)/t10-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.022 kcal/mol

Physical Properties
Molecular Weight: 268.353 g/mol	logS: -3.24215	SlogP: 3.1585	Reactive groups: 0

Topological Properties
Globularity: 0.355905	Sterimol/B1: 3.22632	Sterimol/B2: 4.07327	Sterimol/B3: 5.06296
Sterimol/B4: 5.14339	Sterimol/L: 11.2925

Surface and Volume Properties
Accessible surface: 432.247	Positive charged surface: 312.371	Negative charged surface: 119.876	Volume: 254.125
Hydrophobic surface: 266.371	Hydrophilic surface: 165.876

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02514772
NCID-ZINC06003107