MMsINC Database Search


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MMsINC code: MMs02230714

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C(\C=C\c1ccccc1)C(CC)C

InChI:

InChI=1/C13H16O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b10-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6996 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.12173	SlogP: 3.315	Reactive groups: 1

Topological Properties
Globularity: 0.0509128	Sterimol/B1: 2.24984	Sterimol/B2: 3.75276	Sterimol/B3: 4.08885
Sterimol/B4: 4.32152	Sterimol/L: 14.6294

Surface and Volume Properties
Accessible surface: 434.949	Positive charged surface: 255.982	Negative charged surface: 178.967	Volume: 209.5
Hydrophobic surface: 366.102	Hydrophilic surface: 68.847

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.