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MMsINC code: MMs02369135

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

O=C([O-])C(Cc1ccccc1)CCC

InChI:

InChI=1/C12H16O2/c1-2-6-11(12(13)14)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,13,14)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8004 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -2.79033	SlogP: 1.39527	Reactive groups: 0

Topological Properties
Globularity: 0.079472	Sterimol/B1: 3.34398	Sterimol/B2: 3.4707	Sterimol/B3: 3.65649
Sterimol/B4: 4.72305	Sterimol/L: 13.6907

Surface and Volume Properties
Accessible surface: 416.77	Positive charged surface: 247.001	Negative charged surface: 169.769	Volume: 202.875
Hydrophobic surface: 331.741	Hydrophilic surface: 85.029

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:

MMs02369134
NCID-ZINC01764721