MMsINC Database Search


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MMsINC code: MMs02277120

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(C(C)C)(CC)c1ccccc1

InChI:

InChI=1/C12H18O/c1-4-12(13,10(2)3)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.595 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.41563	SlogP: 3.2517	Reactive groups: 0

Topological Properties
Globularity: 0.25388	Sterimol/B1: 2.45431	Sterimol/B2: 2.75903	Sterimol/B3: 4.15662
Sterimol/B4: 5.64859	Sterimol/L: 10.9116

Surface and Volume Properties
Accessible surface: 383.372	Positive charged surface: 243.728	Negative charged surface: 139.644	Volume: 200.625
Hydrophobic surface: 302.184	Hydrophilic surface: 81.188

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