MMsINC Database Search


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MMsINC code: MMs03321610

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

OC(=O)C(N(CC(O)=O)CC(O)=O)Cc1ccccc1

InChI:

InChI=1/C13H15NO6/c15-11(16)7-14(8-12(17)18)10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.021 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.30532	SlogP: 0.15347	Reactive groups: 0

Topological Properties
Globularity: 0.373593	Sterimol/B1: 3.29291	Sterimol/B2: 4.32221	Sterimol/B3: 4.90497
Sterimol/B4: 6.46857	Sterimol/L: 11.3572

Surface and Volume Properties
Accessible surface: 463.167	Positive charged surface: 268.362	Negative charged surface: 194.804	Volume: 245.375
Hydrophobic surface: 226.476	Hydrophilic surface: 236.691

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.