MMsINC Database Search


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

MMsINC code: MMs00023133

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

O=C([O-])Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7731 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -3.18056	SlogP: 1.10237	Reactive groups: 0

Topological Properties
Globularity: 0.132296	Sterimol/B1: 2.40307	Sterimol/B2: 3.46196	Sterimol/B3: 3.99232
Sterimol/B4: 4.86268	Sterimol/L: 11.9531

Surface and Volume Properties
Accessible surface: 394.062	Positive charged surface: 228.184	Negative charged surface: 165.878	Volume: 184.25
Hydrophobic surface: 268.815	Hydrophilic surface: 125.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00023132
ALFAAESAR-ZINC02390060