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MMsINC code: MMs02369221

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

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

InChI:

InChI=1/C11H12O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7,10,12H,1H3,(H,13,14)/b8-7-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4529 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.67451	SlogP: 1.5354	Reactive groups: 0

Topological Properties
Globularity: 0.115021	Sterimol/B1: 2.47158	Sterimol/B2: 2.55265	Sterimol/B3: 4.21825
Sterimol/B4: 5.4854	Sterimol/L: 10.8447

Surface and Volume Properties
Accessible surface: 388.258	Positive charged surface: 215.615	Negative charged surface: 172.643	Volume: 186.875
Hydrophobic surface: 263.748	Hydrophilic surface: 124.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02369222
NCID-ZINC01764860