MMsINC Database Search


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MMsINC code: MMs03506338

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=CCC(CCc1ccccc1)C

InChI:

InChI=1/C12H16O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3575 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.88004	SlogP: 2.84427	Reactive groups: 1

Topological Properties
Globularity: 0.0815523	Sterimol/B1: 2.29247	Sterimol/B2: 2.60178	Sterimol/B3: 3.81676
Sterimol/B4: 4.90932	Sterimol/L: 13.9135

Surface and Volume Properties
Accessible surface: 415.375	Positive charged surface: 260.518	Negative charged surface: 154.857	Volume: 200.25
Hydrophobic surface: 339.459	Hydrophilic surface: 75.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.