MMsINC Database Search


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MMsINC code: MMs00012229

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(CCCCCC)c1ccccc1

InChI:

InChI=1/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8893 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.9598	SlogP: 3.8397	Reactive groups: 0

Topological Properties
Globularity: 0.018838	Sterimol/B1: 2.37532	Sterimol/B2: 2.37669	Sterimol/B3: 3.70876
Sterimol/B4: 4.10956	Sterimol/L: 16.2643

Surface and Volume Properties
Accessible surface: 450.589	Positive charged surface: 303.468	Negative charged surface: 147.121	Volume: 217.75
Hydrophobic surface: 396.143	Hydrophilic surface: 54.446

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.