MMsINC Database Search


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MMsINC code: MMs02375623

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

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

InChI:

InChI=1/C12H14O3/c1-3-9-15-11-7-5-10(6-8-11)12(13)14-4-2/h3,5-8H,1,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2449 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.64043	SlogP: 2.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0168133	Sterimol/B1: 2.09975	Sterimol/B2: 2.56652	Sterimol/B3: 2.61564
Sterimol/B4: 6.02223	Sterimol/L: 16.3729

Surface and Volume Properties
Accessible surface: 457.472	Positive charged surface: 283.094	Negative charged surface: 174.379	Volume: 211.625
Hydrophobic surface: 331.347	Hydrophilic surface: 126.125

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.