MMsINC Database Search


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MMsINC code: MMs02824211

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

Oc1cc(O)ccc1CCCCC

InChI:

InChI=1/C11H16O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/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)=23.3309 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.88233	SlogP: 2.83047	Reactive groups: 0

Topological Properties
Globularity: 0.0761657	Sterimol/B1: 2.68632	Sterimol/B2: 3.56461	Sterimol/B3: 3.68641
Sterimol/B4: 4.15757	Sterimol/L: 14.067

Surface and Volume Properties
Accessible surface: 416.926	Positive charged surface: 288.742	Negative charged surface: 128.184	Volume: 194.375
Hydrophobic surface: 301.37	Hydrophilic surface: 115.556

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.