MMsINC Database Search


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

MMsINC code: MMs02422484

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

[O+]1(C=CC2=C(CCC3C4CCC(O)C4(CCC23)C)[CH-]1)C

InChI:

InChI=1/C18H26O2/c1-18-9-7-14-13-8-10-20(2)11-12(13)3-4-15(14)16(18)5-6-17(18)19/h8,10-11,14-17,19H,3-7,9H2,1-2H3/t14-,15+,16+,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.23 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -2.85198	SlogP: 3.70099	Reactive groups: 0

Topological Properties
Globularity: 0.100099	Sterimol/B1: 2.19605	Sterimol/B2: 4.06046	Sterimol/B3: 4.15695
Sterimol/B4: 4.97015	Sterimol/L: 14.7595

Surface and Volume Properties
Accessible surface: 488.811	Positive charged surface: 379.706	Negative charged surface: 109.105	Volume: 288.125
Hydrophobic surface: 417.041	Hydrophilic surface: 71.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.