MMsINC Database Search


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MMsINC code: MMs03166893

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

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

InChI:

InChI=1/C13H16O/c1-13(2,11-14)10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0244 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.69109	SlogP: 3.315	Reactive groups: 1

Topological Properties
Globularity: 0.0825487	Sterimol/B1: 2.21679	Sterimol/B2: 3.43893	Sterimol/B3: 4.39206
Sterimol/B4: 4.92166	Sterimol/L: 13.4767

Surface and Volume Properties
Accessible surface: 425.373	Positive charged surface: 253.908	Negative charged surface: 171.466	Volume: 209.75
Hydrophobic surface: 336.422	Hydrophilic surface: 88.951

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.