MMsINC Database Search


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MMsINC code: MMs02398238

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C(\C=C/c1ccccc1)C(C)(C)C

InChI:

InChI=1/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0129 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.80828	SlogP: 3.315	Reactive groups: 1

Topological Properties
Globularity: 0.130556	Sterimol/B1: 2.35288	Sterimol/B2: 2.56734	Sterimol/B3: 4.15609
Sterimol/B4: 5.86167	Sterimol/L: 12.0001

Surface and Volume Properties
Accessible surface: 408.751	Positive charged surface: 253.123	Negative charged surface: 155.628	Volume: 208.875
Hydrophobic surface: 348.126	Hydrophilic surface: 60.625

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.