MMsINC Database Search


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MMsINC code: MMs02825649

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7656 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.94059	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0789621	Sterimol/B1: 2.96926	Sterimol/B2: 3.67232	Sterimol/B3: 3.72497
Sterimol/B4: 4.48491	Sterimol/L: 14.4383

Surface and Volume Properties
Accessible surface: 453.421	Positive charged surface: 280.969	Negative charged surface: 172.452	Volume: 218.125
Hydrophobic surface: 419.661	Hydrophilic surface: 33.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.