MMsINC Database Search


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

MMsINC code: MMs03375603

Type: Ionized
Formula: C₂₅H₂₅O₃-

SMILES:

O(C)c1ccc(cc1C1(CCCCC1)C)-c1cc2c(cc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C25H26O3/c1-25(12-4-3-5-13-25)22-16-20(10-11-23(22)28-2)18-6-7-19-15-21(24(26)27)9-8-17(19)14-18/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7105 kcal/mol

Physical Properties
Molecular Weight: 373.472 g/mol	logS: -9.11912	SlogP: 5.1007	Reactive groups: 0

Topological Properties
Globularity: 0.057745	Sterimol/B1: 2.25912	Sterimol/B2: 5.15096	Sterimol/B3: 5.46246
Sterimol/B4: 5.86719	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 650.014	Positive charged surface: 403.798	Negative charged surface: 232.159	Volume: 380
Hydrophobic surface: 546.049	Hydrophilic surface: 103.965

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

Parent related molecule:

MMs03375602
PUBCHEM-ZINC05762247