MMsINC Database Search


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

MMsINC code: MMs03523265

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O=C1CC2C(CCCC2(c2c1cc(C(O)=O)c(c2)C)C)(C)C

InChI:

InChI=1/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.98 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -6.21862	SlogP: 4.36362	Reactive groups: 0

Topological Properties
Globularity: 0.115664	Sterimol/B1: 2.68244	Sterimol/B2: 3.59906	Sterimol/B3: 4.04243
Sterimol/B4: 7.11136	Sterimol/L: 13.8459

Surface and Volume Properties
Accessible surface: 499.222	Positive charged surface: 317.658	Negative charged surface: 181.564	Volume: 298.375
Hydrophobic surface: 325.709	Hydrophilic surface: 173.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03523266
PUBCHEM-ZINC06070395