MMsINC Database Search


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MMsINC code: MMs02274104

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1CC\C(=C/c2cc(C(=O)C)c(O)cc2)\C1=O

InChI:

InChI=1/C13H12O4/c1-8(14)11-7-9(2-3-12(11)15)6-10-4-5-17-13(10)16/h2-3,6-7,15H,4-5H2,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0697 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.2631	SlogP: 1.9251	Reactive groups: 0

Topological Properties
Globularity: 0.0404576	Sterimol/B1: 2.72728	Sterimol/B2: 2.85037	Sterimol/B3: 3.03162
Sterimol/B4: 6.31584	Sterimol/L: 12.9772

Surface and Volume Properties
Accessible surface: 428.196	Positive charged surface: 257.391	Negative charged surface: 170.805	Volume: 215.25
Hydrophobic surface: 280.989	Hydrophilic surface: 147.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.