MMsINC Database Search


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MMsINC code: MMs02274105

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1CC\C(=C/c2ccc(OC(=O)C)cc2)\C1=O

InChI:

InChI=1/C13H12O4/c1-9(14)17-12-4-2-10(3-5-12)8-11-6-7-16-13(11)15/h2-5,8H,6-7H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6269 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.6663	SlogP: 1.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0321285	Sterimol/B1: 2.76615	Sterimol/B2: 3.04779	Sterimol/B3: 3.12337
Sterimol/B4: 4.95254	Sterimol/L: 14.6703

Surface and Volume Properties
Accessible surface: 449.88	Positive charged surface: 262.45	Negative charged surface: 187.43	Volume: 216.375
Hydrophobic surface: 336.671	Hydrophilic surface: 113.209

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.