MMsINC Database Search


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

MMsINC code: MMs02367915

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

OC1(C2CC3=C(CC(CC3=O)(C)C)C(CC1)(C)C2=O)C

InChI:

InChI=1/C17H24O3/c1-15(2)8-12-10(13(18)9-15)7-11-14(19)16(12,3)5-6-17(11,4)20/h11,20H,5-9H2,1-4H3/t11-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.117 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -2.65912	SlogP: 2.8122	Reactive groups: 1

Topological Properties
Globularity: 0.263784	Sterimol/B1: 3.36228	Sterimol/B2: 4.58524	Sterimol/B3: 4.62801
Sterimol/B4: 5.17765	Sterimol/L: 11.7897

Surface and Volume Properties
Accessible surface: 459.898	Positive charged surface: 301.828	Negative charged surface: 158.071	Volume: 275.625
Hydrophobic surface: 294.055	Hydrophilic surface: 165.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.