MMsINC Database Search


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MMsINC code: MMs01902776

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1C(CC(OC1C)C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9621 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.52948	SlogP: 2.9946	Reactive groups: 0

Topological Properties
Globularity: 0.126771	Sterimol/B1: 2.48418	Sterimol/B2: 2.81154	Sterimol/B3: 3.57086
Sterimol/B4: 6.34013	Sterimol/L: 12.0232

Surface and Volume Properties
Accessible surface: 413.956	Positive charged surface: 267.024	Negative charged surface: 146.932	Volume: 203.5
Hydrophobic surface: 354.854	Hydrophilic surface: 59.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.