MMsINC Database Search


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MMsINC code: MMs02334012

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

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

InChI:

InChI=1/C12H14O3/c1-3-9-12(14,11(13)15-2)10-7-5-4-6-8-10/h3-9,14H,1-2H3/b9-3+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.025 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.3907	SlogP: 1.9348	Reactive groups: 0

Topological Properties
Globularity: 0.216926	Sterimol/B1: 2.15641	Sterimol/B2: 3.4868	Sterimol/B3: 3.60555
Sterimol/B4: 8.46946	Sterimol/L: 11.2381

Surface and Volume Properties
Accessible surface: 440.44	Positive charged surface: 283.139	Negative charged surface: 157.301	Volume: 209.25
Hydrophobic surface: 368.595	Hydrophilic surface: 71.845

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

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.