MMsINC Database Search


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MMsINC code: MMs00010597

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1ccc(cc1)CCCCC

InChI:

InChI=1/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4936 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.55773	SlogP: 3.12487	Reactive groups: 0

Topological Properties
Globularity: 0.0594689	Sterimol/B1: 2.63196	Sterimol/B2: 3.3678	Sterimol/B3: 3.6219
Sterimol/B4: 3.62232	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 408.95	Positive charged surface: 281.012	Negative charged surface: 127.938	Volume: 185
Hydrophobic surface: 333.507	Hydrophilic surface: 75.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.