MMsINC Database Search


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MMsINC code: MMs02324190

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1ccccc1CCC(C)C

InChI:

InChI=1/C11H16O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6,9,12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5635 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.24428	SlogP: 2.98077	Reactive groups: 0

Topological Properties
Globularity: 0.103215	Sterimol/B1: 2.60147	Sterimol/B2: 3.02613	Sterimol/B3: 3.87263
Sterimol/B4: 4.69093	Sterimol/L: 12.3923

Surface and Volume Properties
Accessible surface: 392.933	Positive charged surface: 257.786	Negative charged surface: 135.147	Volume: 186.375
Hydrophobic surface: 315.51	Hydrophilic surface: 77.423

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.