MMsINC Database Search


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MMsINC code: MMs02324191

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1ccc(cc1)CCC(C)C

InChI:

InChI=1/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3295 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.55773	SlogP: 2.98077	Reactive groups: 0

Topological Properties
Globularity: 0.0833635	Sterimol/B1: 2.37286	Sterimol/B2: 2.70983	Sterimol/B3: 4.151
Sterimol/B4: 4.3978	Sterimol/L: 13.1021

Surface and Volume Properties
Accessible surface: 400.201	Positive charged surface: 265.251	Negative charged surface: 134.951	Volume: 186.125
Hydrophobic surface: 309.343	Hydrophilic surface: 90.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.