MMsINC Database Search


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

MMsINC code: MMs03953102

Type: Ionized
Formula: C₂₀H₃₁O₃-

SMILES:

O(C(CC)C(=O)[O-])c1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4598 kcal/mol

Physical Properties
Molecular Weight: 319.465 g/mol	logS: -6.97668	SlogP: 3.9691	Reactive groups: 0

Topological Properties
Globularity: 0.135797	Sterimol/B1: 2.28783	Sterimol/B2: 2.33297	Sterimol/B3: 6.26254
Sterimol/B4: 10.0804	Sterimol/L: 14.2678

Surface and Volume Properties
Accessible surface: 592.184	Positive charged surface: 386.504	Negative charged surface: 205.68	Volume: 354
Hydrophobic surface: 406.363	Hydrophilic surface: 185.821

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

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:

Parent related molecule:

MMs03953101
VITASM-ZINC04575867