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MMsINC code: MMs01535727

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

o1c(C)c(cc1CCC(O)=O)C(=O)C

InChI:

InChI=1/C10H12O4/c1-6(11)9-5-8(14-7(9)2)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9073 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.6749	SlogP: 1.80779	Reactive groups: 0

Topological Properties
Globularity: 0.0626513	Sterimol/B1: 2.34025	Sterimol/B2: 2.74751	Sterimol/B3: 3.0818
Sterimol/B4: 6.56111	Sterimol/L: 13.0373

Surface and Volume Properties
Accessible surface: 409.904	Positive charged surface: 243.974	Negative charged surface: 165.93	Volume: 185.125
Hydrophobic surface: 266.77	Hydrophilic surface: 143.134

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

MMs01535728
ENAMINE-ZINC04218726