MMsINC Database Search


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MMsINC code: MMs02442847

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1CC1COc1ccc(cc1)CCC

InChI:

InChI=1/C12H16O2/c1-2-3-10-4-6-11(7-5-10)13-8-12-9-14-12/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8434 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.2311	SlogP: 2.41667	Reactive groups: 1

Topological Properties
Globularity: 0.0347129	Sterimol/B1: 2.44679	Sterimol/B2: 2.69415	Sterimol/B3: 3.29643
Sterimol/B4: 4.86372	Sterimol/L: 15.3507

Surface and Volume Properties
Accessible surface: 446.085	Positive charged surface: 275.879	Negative charged surface: 170.206	Volume: 204.25
Hydrophobic surface: 387.004	Hydrophilic surface: 59.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.