MMsINC Database Search


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MMsINC code: MMs01305428

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O(CC)c1ccccc1C1CCC=C1

InChI:

InChI=1/C13H16O/c1-2-14-13-10-6-5-9-12(13)11-7-3-4-8-11/h3,5-7,9-11H,2,4,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0142 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.03731	SlogP: 3.5189	Reactive groups: 0

Topological Properties
Globularity: 0.109911	Sterimol/B1: 2.01675	Sterimol/B2: 3.43047	Sterimol/B3: 3.73571
Sterimol/B4: 7.63669	Sterimol/L: 11.9166

Surface and Volume Properties
Accessible surface: 424.191	Positive charged surface: 292.14	Negative charged surface: 132.051	Volume: 210
Hydrophobic surface: 370.414	Hydrophilic surface: 53.777

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.