MMsINC Database Search


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

MMsINC code: MMs02674346

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

O=C([O-])C(C(C)c1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,12,13)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7177 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -2.27511	SlogP: 1.1761	Reactive groups: 0

Topological Properties
Globularity: 0.201869	Sterimol/B1: 2.11553	Sterimol/B2: 2.27527	Sterimol/B3: 4.58018
Sterimol/B4: 6.04446	Sterimol/L: 11.2036

Surface and Volume Properties
Accessible surface: 377.1	Positive charged surface: 207.481	Negative charged surface: 169.62	Volume: 186.25
Hydrophobic surface: 274.088	Hydrophilic surface: 103.012

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

Parent related molecule:

MMs02674345
PUBCHEM-ZINC00397795