MMsINC Database Search


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

MMsINC code: MMs02172119

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(C)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1C)C

InChI:

InChI=1/C20H26O2/c1-12-10-16-13(11-18(12)22-3)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)21/h10-11,14-15,17H,4-9H2,1-3H3/t14-,15-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.997 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -4.68538	SlogP: 4.42879	Reactive groups: 0

Topological Properties
Globularity: 0.0842193	Sterimol/B1: 2.25089	Sterimol/B2: 3.1115	Sterimol/B3: 4.30238
Sterimol/B4: 6.56903	Sterimol/L: 15.1638

Surface and Volume Properties
Accessible surface: 525.911	Positive charged surface: 389.113	Negative charged surface: 136.798	Volume: 307.625
Hydrophobic surface: 470.397	Hydrophilic surface: 55.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.