MMsINC Database Search


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MMsINC code: MMs02181722

Type: Ionized
Formula: C₁₁H₁₁O₂-

SMILES:

O=C([O-])c1c2CCCCc2ccc1

InChI:

InChI=1/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2056 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -3.49097	SlogP: 0.92884	Reactive groups: 0

Topological Properties
Globularity: 0.0782199	Sterimol/B1: 2.76794	Sterimol/B2: 2.91295	Sterimol/B3: 2.96673
Sterimol/B4: 6.48177	Sterimol/L: 10.2445

Surface and Volume Properties
Accessible surface: 359.84	Positive charged surface: 209.367	Negative charged surface: 150.473	Volume: 174.5
Hydrophobic surface: 280.783	Hydrophilic surface: 79.057

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:

MMs02181721
MDPI-ZINC03848335