MMsINC Database Search


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MMsINC code: MMs00869661

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(C=C(C(OCCC)=O)C1=O)cccc2

InChI:

InChI=1/C13H12O4/c1-2-7-16-12(14)10-8-9-5-3-4-6-11(9)17-13(10)15/h3-6,8H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0863 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.71774	SlogP: 1.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0119464	Sterimol/B1: 2.45335	Sterimol/B2: 2.46534	Sterimol/B3: 3.92046
Sterimol/B4: 3.95614	Sterimol/L: 15.8022

Surface and Volume Properties
Accessible surface: 457.424	Positive charged surface: 276.2	Negative charged surface: 181.224	Volume: 217.75
Hydrophobic surface: 340.4	Hydrophilic surface: 117.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.