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MMsINC code: MMs02429347

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O=C1C=C(C(O)=O)C(CC1)c1ccccc1

InChI:

InChI=1/C13H12O3/c14-10-6-7-11(12(8-10)13(15)16)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.698 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -2.3696	SlogP: 2.1441	Reactive groups: 1

Topological Properties
Globularity: 0.203361	Sterimol/B1: 3.32991	Sterimol/B2: 3.48908	Sterimol/B3: 4.24384
Sterimol/B4: 5.59794	Sterimol/L: 12.1221

Surface and Volume Properties
Accessible surface: 402.929	Positive charged surface: 232.984	Negative charged surface: 169.945	Volume: 206.5
Hydrophobic surface: 282.073	Hydrophilic surface: 120.856

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02429348
NCID-ZINC05023701