MMsINC Database Search


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

MMsINC code: MMs03906410

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1CCC2C3C(CCC12C)c1c(CC3O)cc(O)cc1

InChI:

InChI=1/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15+,16+,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.271 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.56028	SlogP: 2.57997	Reactive groups: 0

Topological Properties
Globularity: 0.117451	Sterimol/B1: 2.10821	Sterimol/B2: 4.03601	Sterimol/B3: 4.23808
Sterimol/B4: 4.94958	Sterimol/L: 14.7148

Surface and Volume Properties
Accessible surface: 482.865	Positive charged surface: 360.207	Negative charged surface: 122.658	Volume: 284.5
Hydrophobic surface: 350.245	Hydrophilic surface: 132.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.