MMsINC Database Search


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MMsINC code: MMs02825357

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(Cc1ccccc1)CC(C)C

InChI:

InChI=1/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2775 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.77679	SlogP: 2.63607	Reactive groups: 0

Topological Properties
Globularity: 0.0854628	Sterimol/B1: 3.09213	Sterimol/B2: 3.28951	Sterimol/B3: 3.32965
Sterimol/B4: 4.22528	Sterimol/L: 13.4795

Surface and Volume Properties
Accessible surface: 416.938	Positive charged surface: 272.538	Negative charged surface: 144.401	Volume: 203.125
Hydrophobic surface: 345.263	Hydrophilic surface: 71.675

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.