MMsINC Database Search


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MMsINC code: MMs00016007

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(CCCCC)c1ccc(O)cc1

InChI:

InChI=1/C11H16O2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4645 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.63273	SlogP: 2.9612	Reactive groups: 0

Topological Properties
Globularity: 0.0213074	Sterimol/B1: 2.41149	Sterimol/B2: 2.44594	Sterimol/B3: 3.2614
Sterimol/B4: 4.5684	Sterimol/L: 15.3779

Surface and Volume Properties
Accessible surface: 429.562	Positive charged surface: 299.558	Negative charged surface: 130.004	Volume: 195.25
Hydrophobic surface: 349.527	Hydrophilic surface: 80.035

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.