MMsINC Database Search


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MMsINC code: MMs02348907

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C(CCCCC=C)c1ccccc1

InChI:

InChI=1/C13H16O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h2,5-7,9-10H,1,3-4,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5984 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.6072	SlogP: 3.6157	Reactive groups: 0

Topological Properties
Globularity: 0.0243919	Sterimol/B1: 2.24682	Sterimol/B2: 3.23197	Sterimol/B3: 3.71257
Sterimol/B4: 4.15238	Sterimol/L: 15.865

Surface and Volume Properties
Accessible surface: 446.585	Positive charged surface: 274.758	Negative charged surface: 171.827	Volume: 212.75
Hydrophobic surface: 363.514	Hydrophilic surface: 83.071

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.