MMsINC Database Search


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

MMsINC code: MMs02397506

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O=C1CCC(C=C1)C1CCC=2C(CCC(=O)C=2)C1(C)C

InChI:

InChI=1/C18H24O2/c1-18(2)16(12-3-6-14(19)7-4-12)9-5-13-11-15(20)8-10-17(13)18/h3,6,11-12,16-17H,4-5,7-10H2,1-2H3/t12-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280.815 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -4.67426	SlogP: 3.8634	Reactive groups: 1

Topological Properties
Globularity: 0.407014	Sterimol/B1: 2.78075	Sterimol/B2: 2.79669	Sterimol/B3: 5.67845
Sterimol/B4: 6.49259	Sterimol/L: 12.4962

Surface and Volume Properties
Accessible surface: 454.012	Positive charged surface: 283.123	Negative charged surface: 170.89	Volume: 272.5
Hydrophobic surface: 330.705	Hydrophilic surface: 123.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.