MMsINC Database Search


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

MMsINC code: MMs03082849

Type: Ionized
Formula: C₁₅H₁₉O₄-

SMILES:

O1c2c(CCC1(CC(=O)[O-])C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C15H20O4/c1-8-9(2)14-11(10(3)13(8)18)5-6-15(4,19-14)7-12(16)17/h18H,5-7H2,1-4H3,(H,16,17)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8305 kcal/mol

Physical Properties
Molecular Weight: 263.313 g/mol	logS: -2.40578	SlogP: 1.54113	Reactive groups: 0

Topological Properties
Globularity: 0.101206	Sterimol/B1: 2.84845	Sterimol/B2: 3.24718	Sterimol/B3: 3.52674
Sterimol/B4: 6.95153	Sterimol/L: 12.7245

Surface and Volume Properties
Accessible surface: 467.335	Positive charged surface: 299.293	Negative charged surface: 168.042	Volume: 258.875
Hydrophobic surface: 343.654	Hydrophilic surface: 123.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03082848
PUBCHEM-ZINC03875212