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MMsINC code: MMs02369134

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

OC(=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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6259 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.52988	SlogP: 2.72997	Reactive groups: 0

Topological Properties
Globularity: 0.0811059	Sterimol/B1: 2.82609	Sterimol/B2: 3.59704	Sterimol/B3: 3.62313
Sterimol/B4: 4.33828	Sterimol/L: 13.501

Surface and Volume Properties
Accessible surface: 411.821	Positive charged surface: 270.638	Negative charged surface: 141.183	Volume: 202.875
Hydrophobic surface: 326.048	Hydrophilic surface: 85.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02369135
NCID-ZINC01764721