MMsINC Database Search


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MMsINC code: MMs02862517

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

O(CCCCC)c1ccccc1

InChI:

InChI=1/C11H16O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5176 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.99468	SlogP: 3.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0221809	Sterimol/B1: 2.37531	Sterimol/B2: 2.37613	Sterimol/B3: 3.47362
Sterimol/B4: 4.37325	Sterimol/L: 14.7998

Surface and Volume Properties
Accessible surface: 415.638	Positive charged surface: 285.108	Negative charged surface: 130.53	Volume: 189.875
Hydrophobic surface: 386.606	Hydrophilic surface: 29.032

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.