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MMsINC code: MMs02255347

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

OC(=O)C(CCCc1ccccc1)C(O)=O

InChI:

InChI=1/C12H14O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8973 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.19851	SlogP: 1.79467	Reactive groups: 0

Topological Properties
Globularity: 0.0789586	Sterimol/B1: 2.65074	Sterimol/B2: 3.8997	Sterimol/B3: 3.93061
Sterimol/B4: 3.99968	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 444.507	Positive charged surface: 265.543	Negative charged surface: 178.964	Volume: 212
Hydrophobic surface: 275.541	Hydrophilic surface: 168.966

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02255348
NCID-ZINC01602506