MMsINC Database Search


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MMsINC code: MMs03140501

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-14-12-8-6-11(7-9-12)5-4-10(2)13/h4-9H,3H2,1-2H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4116 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.58056	SlogP: 2.6875	Reactive groups: 1

Topological Properties
Globularity: 0.0122913	Sterimol/B1: 2.37463	Sterimol/B2: 2.37608	Sterimol/B3: 2.88355
Sterimol/B4: 5.2085	Sterimol/L: 14.7656

Surface and Volume Properties
Accessible surface: 435.695	Positive charged surface: 258.285	Negative charged surface: 177.409	Volume: 203
Hydrophobic surface: 363.835	Hydrophilic surface: 71.86

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.