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MMsINC code: MMs03201367

Type: Neutral
Formula: C₉H₁₃NO₈

SMILES:

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

InChI:

InChI=1/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8897 kcal/mol

Physical Properties
Molecular Weight: 263.202 g/mol	logS: 0.44452	SlogP: -1.2244	Reactive groups: 0

Topological Properties
Globularity: 0.430886	Sterimol/B1: 3.77435	Sterimol/B2: 3.79899	Sterimol/B3: 4.98055
Sterimol/B4: 6.36575	Sterimol/L: 11.6164

Surface and Volume Properties
Accessible surface: 439.73	Positive charged surface: 265.028	Negative charged surface: 174.702	Volume: 212.625
Hydrophobic surface: 92.1479	Hydrophilic surface: 347.5821

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	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

MMs03201368
PUBCHEM-ZINC05112940