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MMsINC code: MMs02631673

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O(CC(O)=O)c1cc2CC(C)C(=O)c2cc1

InChI:

InChI=1/C12H12O4/c1-7-4-8-5-9(16-6-11(13)14)2-3-10(8)12(7)15/h2-3,5,7H,4,6H2,1H3,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9027 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.00357	SlogP: 1.52487	Reactive groups: 0

Topological Properties
Globularity: 0.032205	Sterimol/B1: 2.41267	Sterimol/B2: 3.38444	Sterimol/B3: 3.61136
Sterimol/B4: 4.48052	Sterimol/L: 14.841

Surface and Volume Properties
Accessible surface: 427.71	Positive charged surface: 260.768	Negative charged surface: 166.943	Volume: 202.625
Hydrophobic surface: 256.62	Hydrophilic surface: 171.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02631674
PUBCHEM-ZINC00074818