MMsINC Database Search


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MMsINC code: MMs03569063

Type: Neutral
Formula: C₉H₁₅NO₇

SMILES:

O1C(C(O)C(O)CO)C(O)C(N)C=C1C(O)=O

InChI:

InChI=1/C9H15NO7/c10-3-1-5(9(15)16)17-8(6(3)13)7(14)4(12)2-11/h1,3-4,6-8,11-14H,2,10H2,(H,15,16)/t3-,4-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3236 kcal/mol

Physical Properties
Molecular Weight: 249.219 g/mol	logS: 0.79135	SlogP: -3.244	Reactive groups: 0

Topological Properties
Globularity: 0.0943491	Sterimol/B1: 2.65583	Sterimol/B2: 3.71261	Sterimol/B3: 4.34648
Sterimol/B4: 5.4122	Sterimol/L: 12.6745

Surface and Volume Properties
Accessible surface: 435.084	Positive charged surface: 311.362	Negative charged surface: 123.722	Volume: 208.125
Hydrophobic surface: 122.036	Hydrophilic surface: 313.048

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: no related molecules available.