MMsINC Database Search


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MMsINC code: MMs02369626

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C)c1cc(ccc1)CCCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4476 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.98474	SlogP: 2.01017	Reactive groups: 0

Topological Properties
Globularity: 0.061419	Sterimol/B1: 2.41603	Sterimol/B2: 2.77548	Sterimol/B3: 3.59794
Sterimol/B4: 5.60578	Sterimol/L: 14.3079

Surface and Volume Properties
Accessible surface: 423.867	Positive charged surface: 315.495	Negative charged surface: 108.372	Volume: 194.5
Hydrophobic surface: 358.948	Hydrophilic surface: 64.919

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.