MMsINC Database Search


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MMsINC code: MMs02378927

Type: Ionized
Formula: C₁₁H₁₁O₂-

SMILES:

O=C([O-])CC1CCc2c1cccc2

InChI:

InChI=1/C11H12O2/c12-11(13)7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9102 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -2.44522	SlogP: 0.85637	Reactive groups: 0

Topological Properties
Globularity: 0.166344	Sterimol/B1: 3.20462	Sterimol/B2: 3.41582	Sterimol/B3: 3.53358
Sterimol/B4: 5.07372	Sterimol/L: 10.183

Surface and Volume Properties
Accessible surface: 363.167	Positive charged surface: 205.459	Negative charged surface: 157.708	Volume: 174
Hydrophobic surface: 278.662	Hydrophilic surface: 84.505

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:

MMs02378926
NCID-ZINC02036611