MMsINC Database Search


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MMsINC code: MMs02249260

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

Oc1ccc(cc1)C(=O)CCCCC

InChI:

InChI=1/C12H16O2/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9,13H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3604 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.08263	SlogP: 3.1552	Reactive groups: 0

Topological Properties
Globularity: 0.0202618	Sterimol/B1: 2.40427	Sterimol/B2: 2.44712	Sterimol/B3: 3.32383
Sterimol/B4: 4.49458	Sterimol/L: 15.6104

Surface and Volume Properties
Accessible surface: 438.127	Positive charged surface: 288.966	Negative charged surface: 149.161	Volume: 204.5
Hydrophobic surface: 331.72	Hydrophilic surface: 106.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.