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MMsINC code: MMs00005189

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

OC(=O)C(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H18O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4714 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -4.09158	SlogP: 3.4351	Reactive groups: 0

Topological Properties
Globularity: 0.17139	Sterimol/B1: 3.52602	Sterimol/B2: 3.60471	Sterimol/B3: 4.13492
Sterimol/B4: 6.30139	Sterimol/L: 12.1921

Surface and Volume Properties
Accessible surface: 432.965	Positive charged surface: 295.105	Negative charged surface: 137.86	Volume: 227
Hydrophobic surface: 354.308	Hydrophilic surface: 78.657

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

MMs00005190
ACROSORGANICS-ZINC00155647