MMsINC Database Search


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MMsINC code: MMs02226898

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O(C(=O)C)c1ccccc1C#CC(O)=O

InChI:

InChI=1/C11H8O4/c1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8841 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.63604	SlogP: 1.04801	Reactive groups: 0

Topological Properties
Globularity: 0.0376072	Sterimol/B1: 2.30069	Sterimol/B2: 2.637	Sterimol/B3: 3.10678
Sterimol/B4: 8.04665	Sterimol/L: 12.1841

Surface and Volume Properties
Accessible surface: 415.79	Positive charged surface: 206.766	Negative charged surface: 209.024	Volume: 188.25
Hydrophobic surface: 272.299	Hydrophilic surface: 143.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02226899
NCID-ZINC01565320