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MMsINC code: MMs03260248

Type: Neutral
Formula: C₁₀H₁₉NO₇

SMILES:

O1C(CO)C(O)C(O)C(NCCCC(O)=O)C1O

InChI:

InChI=1/C10H19NO7/c12-4-5-8(15)9(16)7(10(17)18-5)11-3-1-2-6(13)14/h5,7-12,15-17H,1-4H2,(H,13,14)/t5-,7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.256 kcal/mol

Physical Properties
Molecular Weight: 265.262 g/mol	logS: 1.20094	SlogP: -2.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0455427	Sterimol/B1: 2.68879	Sterimol/B2: 3.32201	Sterimol/B3: 4.38095
Sterimol/B4: 4.58021	Sterimol/L: 16.1998

Surface and Volume Properties
Accessible surface: 487.326	Positive charged surface: 358.787	Negative charged surface: 128.538	Volume: 231.125
Hydrophobic surface: 192.701	Hydrophilic surface: 294.625

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03260249
PUBCHEM-ZINC05410157