MMsINC Database Search


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MMsINC code: MMs03333934

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

OC(=O)CC(Cc1ccccc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9385 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.56521	SlogP: 1.79467	Reactive groups: 0

Topological Properties
Globularity: 0.117729	Sterimol/B1: 2.92628	Sterimol/B2: 3.72562	Sterimol/B3: 3.76725
Sterimol/B4: 5.45308	Sterimol/L: 13.0274

Surface and Volume Properties
Accessible surface: 417.388	Positive charged surface: 240.9	Negative charged surface: 176.488	Volume: 209
Hydrophobic surface: 255.672	Hydrophilic surface: 161.716

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

MMs03333935
PUBCHEM-ZINC05647028