MMsINC Database Search


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MMsINC code: MMs00012687

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

Oc1cc(cc(O)c1)CCCCC

InChI:

InChI=1/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1968 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -3.19578	SlogP: 2.83047	Reactive groups: 0

Topological Properties
Globularity: 0.0584229	Sterimol/B1: 2.6531	Sterimol/B2: 3.29799	Sterimol/B3: 4.15576
Sterimol/B4: 4.15783	Sterimol/L: 13.5239

Surface and Volume Properties
Accessible surface: 426.082	Positive charged surface: 296.995	Negative charged surface: 129.087	Volume: 193.25
Hydrophobic surface: 298.934	Hydrophilic surface: 127.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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.