MMsINC Database Search


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MMsINC code: MMs02331752

Type: Ionized
Formula: C₁₁H₁₁O₂-

SMILES:

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

InChI:

InChI=1/C11H12O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6796 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -2.4679	SlogP: 1.2299	Reactive groups: 0

Topological Properties
Globularity: 0.206758	Sterimol/B1: 2.21731	Sterimol/B2: 2.80389	Sterimol/B3: 3.97805
Sterimol/B4: 5.96414	Sterimol/L: 11.5657

Surface and Volume Properties
Accessible surface: 383.281	Positive charged surface: 201.193	Negative charged surface: 182.088	Volume: 180.375
Hydrophobic surface: 301.292	Hydrophilic surface: 81.989

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:

MMs02331751
NCID-ZINC01702415