MMsINC Database Search


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MMsINC code: MMs02225181

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

Oc1ccccc1\C=C\C(=O)CCCCCC

InChI:

InChI=1/C15H20O2/c1-2-3-4-5-9-14(16)12-11-13-8-6-7-10-15(13)17/h6-8,10-12,17H,2-5,9H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.375 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.10367	SlogP: 3.9449	Reactive groups: 1

Topological Properties
Globularity: 0.0120662	Sterimol/B1: 2.44144	Sterimol/B2: 2.44145	Sterimol/B3: 3.9336
Sterimol/B4: 4.49983	Sterimol/L: 18.5945

Surface and Volume Properties
Accessible surface: 514.511	Positive charged surface: 340.34	Negative charged surface: 174.171	Volume: 252
Hydrophobic surface: 416.335	Hydrophilic surface: 98.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.