MMsINC Database Search


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MMsINC code: MMs03236060

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O=C(C(=O)\C=C\CCC)c1ccccc1

InChI:

InChI=1/C13H14O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4-10H,2-3H2,1H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8837 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -3.87821	SlogP: 2.7947	Reactive groups: 1

Topological Properties
Globularity: 0.0169697	Sterimol/B1: 2.62396	Sterimol/B2: 3.3885	Sterimol/B3: 3.77145
Sterimol/B4: 4.07447	Sterimol/L: 15.8593

Surface and Volume Properties
Accessible surface: 451.395	Positive charged surface: 263.204	Negative charged surface: 188.19	Volume: 212.625
Hydrophobic surface: 356.491	Hydrophilic surface: 94.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.