MMsINC Database Search


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MMsINC code: MMs03434409

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(CC)C(=O)\C=C/C1CC1c1ccccc1

InChI:

InChI=1/C14H16O2/c1-2-16-14(15)9-8-12-10-13(12)11-6-4-3-5-7-11/h3-9,12-13H,2,10H2,1H3/b9-8-/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1623 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.58311	SlogP: 2.9094	Reactive groups: 0

Topological Properties
Globularity: 0.121684	Sterimol/B1: 3.6303	Sterimol/B2: 3.67823	Sterimol/B3: 3.91078
Sterimol/B4: 5.83312	Sterimol/L: 13.824

Surface and Volume Properties
Accessible surface: 472.681	Positive charged surface: 298.632	Negative charged surface: 174.049	Volume: 229.375
Hydrophobic surface: 398.791	Hydrophilic surface: 73.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.