MMsINC Database Search


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MMsINC code: MMs02348901

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

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

InChI:

InChI=1/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9248 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.43518	SlogP: 3.4591	Reactive groups: 1

Topological Properties
Globularity: 0.0129236	Sterimol/B1: 2.37624	Sterimol/B2: 2.37633	Sterimol/B3: 3.67802
Sterimol/B4: 4.1602	Sterimol/L: 16.1271

Surface and Volume Properties
Accessible surface: 447.864	Positive charged surface: 276.439	Negative charged surface: 171.424	Volume: 214.25
Hydrophobic surface: 393.347	Hydrophilic surface: 54.517

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.