MMsINC Database Search


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MMsINC code: MMs02181924

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)C(CC)C

InChI:

InChI=1/C11H14O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4203 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -3.63431	SlogP: 1.5636	Reactive groups: 0

Topological Properties
Globularity: 0.128581	Sterimol/B1: 2.46007	Sterimol/B2: 3.55344	Sterimol/B3: 3.84987
Sterimol/B4: 4.85629	Sterimol/L: 12.5318

Surface and Volume Properties
Accessible surface: 391.768	Positive charged surface: 219.463	Negative charged surface: 172.304	Volume: 187.5
Hydrophobic surface: 263.639	Hydrophilic surface: 128.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02181923
MDPI-ZINC03848664