MMsINC Database Search


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MMsINC code: MMs02333731

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O=C(Cc1ccccc1)C(=O)C(C)(C)C

InChI:

InChI=1/C13H16O2/c1-13(2,3)12(15)11(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6502 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.69528	SlogP: 2.41337	Reactive groups: 1

Topological Properties
Globularity: 0.118506	Sterimol/B1: 3.18318	Sterimol/B2: 3.62199	Sterimol/B3: 3.6263
Sterimol/B4: 3.83196	Sterimol/L: 13.4686

Surface and Volume Properties
Accessible surface: 438.297	Positive charged surface: 266.863	Negative charged surface: 171.434	Volume: 215.625
Hydrophobic surface: 347.043	Hydrophilic surface: 91.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.