MMsINC Database Search


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MMsINC code: MMs02350120

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C(\C=C\c1ccc(cc1)C)CCC

InChI:

InChI=1/C13H16O/c1-3-4-13(14)10-9-12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6883 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.39388	SlogP: 3.37742	Reactive groups: 1

Topological Properties
Globularity: 0.0129557	Sterimol/B1: 2.37627	Sterimol/B2: 2.51114	Sterimol/B3: 3.08277
Sterimol/B4: 4.72665	Sterimol/L: 15.9632

Surface and Volume Properties
Accessible surface: 451.748	Positive charged surface: 275.464	Negative charged surface: 176.284	Volume: 212.75
Hydrophobic surface: 396.713	Hydrophilic surface: 55.035

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.