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MMsINC code: MMs01313226

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(CCCC(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H14O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2642 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.82706	SlogP: 2.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0138005	Sterimol/B1: 2.1187	Sterimol/B2: 2.3775	Sterimol/B3: 2.51228
Sterimol/B4: 5.78896	Sterimol/L: 16.3386

Surface and Volume Properties
Accessible surface: 460.844	Positive charged surface: 279.437	Negative charged surface: 181.407	Volume: 213
Hydrophobic surface: 312.936	Hydrophilic surface: 147.908

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

MMs01313227
ENAMINE-ZINC03220805