MMsINC Database Search


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MMsINC code: MMs00023035

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C\C(=C\CC(C)C)\c1ccccc1

InChI:

InChI=1/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4424 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.77287	SlogP: 3.315	Reactive groups: 1

Topological Properties
Globularity: 0.192536	Sterimol/B1: 2.67512	Sterimol/B2: 3.14011	Sterimol/B3: 4.10233
Sterimol/B4: 6.46863	Sterimol/L: 11.3081

Surface and Volume Properties
Accessible surface: 411.487	Positive charged surface: 263.57	Negative charged surface: 147.918	Volume: 210
Hydrophobic surface: 311.45	Hydrophilic surface: 100.037

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.