MMsINC Database Search


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MMsINC code: MMs02326734

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O(CC)c1ccccc1CCCCC

InChI:

InChI=1/C13H20O/c1-3-5-6-9-12-10-7-8-11-13(12)14-4-2/h7-8,10-11H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1322 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.98382	SlogP: 3.81797	Reactive groups: 0

Topological Properties
Globularity: 0.0705816	Sterimol/B1: 2.65278	Sterimol/B2: 3.33799	Sterimol/B3: 5.24301
Sterimol/B4: 5.85001	Sterimol/L: 13.1421

Surface and Volume Properties
Accessible surface: 463.571	Positive charged surface: 331.242	Negative charged surface: 132.329	Volume: 225
Hydrophobic surface: 417.046	Hydrophilic surface: 46.525

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.