MMsINC Database Search


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

MMsINC code: MMs02497838

Type: Neutral
Formula: C₂₄H₂₈O₃

SMILES:

OC=1c2c(cccc2)C(=O)C=1Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C24H28O3/c1-23(2,3)18-12-14(13-19(22(18)27)24(4,5)6)11-17-20(25)15-9-7-8-10-16(15)21(17)26/h7-10,12-13,25,27H,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.81 kcal/mol

Physical Properties
Molecular Weight: 364.485 g/mol	logS: -6.88136	SlogP: 5.69527	Reactive groups: 1

Topological Properties
Globularity: 0.145615	Sterimol/B1: 2.41642	Sterimol/B2: 3.96083	Sterimol/B3: 4.22208
Sterimol/B4: 9.76788	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 628.022	Positive charged surface: 404.33	Negative charged surface: 223.692	Volume: 375.25
Hydrophobic surface: 454.166	Hydrophilic surface: 173.856

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02497839
NCID-ZINC05801221