MMsINC Database Search


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MMsINC code: MMs01080499

Type: Neutral
Formula: C₁₁H₁₃NO₆

SMILES:

Oc1cccc(O)c1CN(CC(O)=O)CC(O)=O

InChI:

InChI=1/C11H13NO6/c13-8-2-1-3-9(14)7(8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3783 kcal/mol

Physical Properties
Molecular Weight: 255.226 g/mol	logS: -0.52411	SlogP: 0.3354	Reactive groups: 0

Topological Properties
Globularity: 0.117209	Sterimol/B1: 2.99521	Sterimol/B2: 3.71969	Sterimol/B3: 4.2962
Sterimol/B4: 5.29063	Sterimol/L: 12.7019

Surface and Volume Properties
Accessible surface: 430.896	Positive charged surface: 264.181	Negative charged surface: 166.714	Volume: 216.625
Hydrophobic surface: 198.182	Hydrophilic surface: 232.714

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs01080500
CHEMSTAR-ZINC02198697