MMsINC Database Search


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MMsINC code: MMs00053200

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O(CCC)c1ccc(cc1)C#C

InChI:

InChI=1/C11H12O/c1-3-9-12-11-7-5-10(4-2)6-8-11/h2,5-8H,3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8295 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.85645	SlogP: 2.45671	Reactive groups: 0

Topological Properties
Globularity: 0.0180398	Sterimol/B1: 2.37524	Sterimol/B2: 2.37644	Sterimol/B3: 3.00627
Sterimol/B4: 4.74285	Sterimol/L: 14.8856

Surface and Volume Properties
Accessible surface: 406.552	Positive charged surface: 226.713	Negative charged surface: 179.839	Volume: 180.5
Hydrophobic surface: 377.158	Hydrophilic surface: 29.394

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.