MMsINC Database Search


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MMsINC code: MMs03365036

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=CCC(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C13H16O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-9,11H,1,7H2,2-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6246 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.27669	SlogP: 3.4122	Reactive groups: 1

Topological Properties
Globularity: 0.140557	Sterimol/B1: 2.36714	Sterimol/B2: 3.40835	Sterimol/B3: 4.91426
Sterimol/B4: 5.00543	Sterimol/L: 12.9764

Surface and Volume Properties
Accessible surface: 432.144	Positive charged surface: 265.299	Negative charged surface: 166.845	Volume: 212.625
Hydrophobic surface: 323.248	Hydrophilic surface: 108.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.