MMsINC Database Search


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MMsINC code: MMs02109032

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(CC(CC)C)c1ccc(O)cc1

InChI:

InChI=1/C11H16O2/c1-3-9(2)8-13-11-6-4-10(12)5-7-11/h4-7,9,12H,3,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5032 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.31928	SlogP: 2.8171	Reactive groups: 0

Topological Properties
Globularity: 0.0455062	Sterimol/B1: 2.48689	Sterimol/B2: 3.41218	Sterimol/B3: 3.69815
Sterimol/B4: 4.2005	Sterimol/L: 14.0852

Surface and Volume Properties
Accessible surface: 414.339	Positive charged surface: 278.117	Negative charged surface: 136.222	Volume: 194.375
Hydrophobic surface: 317.863	Hydrophilic surface: 96.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.