MMsINC Database Search


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MMsINC code: MMs03835030

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(\C=C\CC(O)c1ccccc1)CC

InChI:

InChI=1/C12H16O2/c1-2-14-10-6-9-12(13)11-7-4-3-5-8-11/h3-8,10,12-13H,2,9H2,1H3/b10-6+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4004 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.65846	SlogP: 2.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0358113	Sterimol/B1: 3.02331	Sterimol/B2: 3.35862	Sterimol/B3: 3.61889
Sterimol/B4: 4.01411	Sterimol/L: 15.7903

Surface and Volume Properties
Accessible surface: 446.768	Positive charged surface: 286.529	Negative charged surface: 160.239	Volume: 207.875
Hydrophobic surface: 370.534	Hydrophilic surface: 76.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.