MMsINC Database Search


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MMsINC code: MMs02813291

Type: Neutral
Formula: C₉H₁₃NO₇

SMILES:

OC(=O)C(NC(=O)CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.32364 kcal/mol

Physical Properties
Molecular Weight: 247.203 g/mol	logS: 0.40184	SlogP: -0.7146	Reactive groups: 0

Topological Properties
Globularity: 0.0552545	Sterimol/B1: 2.76714	Sterimol/B2: 3.18368	Sterimol/B3: 5.14382
Sterimol/B4: 5.17122	Sterimol/L: 14.3487

Surface and Volume Properties
Accessible surface: 457.776	Positive charged surface: 280.431	Negative charged surface: 177.345	Volume: 206.5
Hydrophobic surface: 139.626	Hydrophilic surface: 318.15

Pharmacophoric Properties
Hydrogen bond donors: 7	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

MMs02813292
PUBCHEM-ZINC01530296