MMsINC Database Search


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MMsINC code: MMs03414342

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

Oc1ccccc1CN(CC(O)=O)CC(O)=O

InChI:

InChI=1/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.197 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -0.88606	SlogP: 0.6298	Reactive groups: 0

Topological Properties
Globularity: 0.119427	Sterimol/B1: 2.43524	Sterimol/B2: 3.37457	Sterimol/B3: 3.38832
Sterimol/B4: 6.67541	Sterimol/L: 12.6581

Surface and Volume Properties
Accessible surface: 423.394	Positive charged surface: 256.1	Negative charged surface: 167.294	Volume: 210.75
Hydrophobic surface: 227.365	Hydrophilic surface: 196.029

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03414343
PUBCHEM-ZINC05847117