MMsINC Database Search


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MMsINC code: MMs00323290

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O1CCOc2c1cc(OCCC(O)=O)cc2

InChI:

InChI=1/C11H12O5/c12-11(13)3-4-14-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9851 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.56262	SlogP: 1.3113	Reactive groups: 0

Topological Properties
Globularity: 0.0193251	Sterimol/B1: 2.81166	Sterimol/B2: 2.97257	Sterimol/B3: 3.11057
Sterimol/B4: 4.75013	Sterimol/L: 15.4004

Surface and Volume Properties
Accessible surface: 430.899	Positive charged surface: 297.201	Negative charged surface: 133.699	Volume: 199.5
Hydrophobic surface: 306.346	Hydrophilic surface: 124.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00323291
ASINEX-ZINC04298399