MMsINC Database Search


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MMsINC code: MMs00263037

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(ccc(OCCO)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9817 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.94924	SlogP: 1.38	Reactive groups: 0

Topological Properties
Globularity: 0.0207396	Sterimol/B1: 2.03797	Sterimol/B2: 2.63829	Sterimol/B3: 2.68338
Sterimol/B4: 6.48461	Sterimol/L: 13.7403

Surface and Volume Properties
Accessible surface: 431.678	Positive charged surface: 271.03	Negative charged surface: 160.648	Volume: 205.5
Hydrophobic surface: 307.857	Hydrophilic surface: 123.821

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.