MMsINC Database Search


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MMsINC code: MMs02176159

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

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

InChI:

InChI=1/C11H14O2/c1-3-10(11(12)13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9174 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -2.86711	SlogP: 1.23852	Reactive groups: 0

Topological Properties
Globularity: 0.11668	Sterimol/B1: 2.43329	Sterimol/B2: 3.70245	Sterimol/B3: 3.77254
Sterimol/B4: 5.30184	Sterimol/L: 11.9805

Surface and Volume Properties
Accessible surface: 391.361	Positive charged surface: 224.185	Negative charged surface: 167.176	Volume: 186.25
Hydrophobic surface: 296.801	Hydrophilic surface: 94.56

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:

MMs02176158
MDPI-ZINC01843539