MMsINC Database Search


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MMsINC code: MMs03399239

Type: Neutral
Formula: C₁₁H₁₈O

SMILES:

O=C1C=C(CCC1)CCCCC

InChI:

InChI=1/C11H18O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h9H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.84565 kcal/mol

Physical Properties
Molecular Weight: 166.264 g/mol	logS: -3.24689	SlogP: 3.2461	Reactive groups: 1

Topological Properties
Globularity: 0.078277	Sterimol/B1: 2.81843	Sterimol/B2: 3.46921	Sterimol/B3: 3.52765
Sterimol/B4: 4.10642	Sterimol/L: 13.5086

Surface and Volume Properties
Accessible surface: 407.788	Positive charged surface: 294.232	Negative charged surface: 113.557	Volume: 190.625
Hydrophobic surface: 335.87	Hydrophilic surface: 71.918

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.