MMsINC Database Search


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MMsINC code: MMs02375826

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C(\C=C\c1ccccc1)C(CCCC)C

InChI:

InChI=1/C15H20O/c1-3-4-8-13(2)15(16)12-11-14-9-6-5-7-10-14/h5-7,9-13H,3-4,8H2,1-2H3/b12-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6024 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.15217	SlogP: 4.0952	Reactive groups: 1

Topological Properties
Globularity: 0.0437419	Sterimol/B1: 2.29537	Sterimol/B2: 3.67085	Sterimol/B3: 4.14951
Sterimol/B4: 4.63167	Sterimol/L: 17.1573

Surface and Volume Properties
Accessible surface: 489.798	Positive charged surface: 306.909	Negative charged surface: 182.89	Volume: 244.75
Hydrophobic surface: 422.31	Hydrophilic surface: 67.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.