MMsINC Database Search


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

MMsINC code: MMs01760529

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O(C)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C

InChI:

InChI=1/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.694 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -4.63072	SlogP: 3.91217	Reactive groups: 0

Topological Properties
Globularity: 0.0930305	Sterimol/B1: 2.77486	Sterimol/B2: 3.25511	Sterimol/B3: 4.2567
Sterimol/B4: 5.60471	Sterimol/L: 15.1709

Surface and Volume Properties
Accessible surface: 500.396	Positive charged surface: 380.89	Negative charged surface: 119.506	Volume: 292.75
Hydrophobic surface: 432.935	Hydrophilic surface: 67.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.