MMsINC Database Search


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MMsINC code: MMs02294578

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(C)c1ccc(cc1)CC(C(O)C)C

InChI:

InChI=1/C12H18O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8992 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -1.9985	SlogP: 2.25457	Reactive groups: 0

Topological Properties
Globularity: 0.071444	Sterimol/B1: 2.00988	Sterimol/B2: 2.97719	Sterimol/B3: 3.66703
Sterimol/B4: 5.49976	Sterimol/L: 14.415

Surface and Volume Properties
Accessible surface: 424.907	Positive charged surface: 303.862	Negative charged surface: 121.044	Volume: 210.25
Hydrophobic surface: 335.173	Hydrophilic surface: 89.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.