MMsINC Database Search


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MMsINC code: MMs02145786

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

OCc1ccc(cc1)C#CC(O)(C)C

InChI:

InChI=1/C12H14O2/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,13-14H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8661 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.50958	SlogP: 1.56771	Reactive groups: 0

Topological Properties
Globularity: 0.0427216	Sterimol/B1: 2.31684	Sterimol/B2: 3.19567	Sterimol/B3: 3.4089
Sterimol/B4: 4.9471	Sterimol/L: 14.2065

Surface and Volume Properties
Accessible surface: 446.855	Positive charged surface: 283.05	Negative charged surface: 163.805	Volume: 202.25
Hydrophobic surface: 296.002	Hydrophilic surface: 150.853

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

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.