MMsINC Database Search


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MMsINC code: MMs03332434

Type: Neutral
Formula: C₉H₁₅NO₆

SMILES:

O1C2COC1C(N)C(OC(C(O)=O)C)C2O

InChI:

InChI=1/C9H15NO6/c1-3(8(12)13)15-7-5(10)9-14-2-4(16-9)6(7)11/h3-7,9,11H,2,10H2,1H3,(H,12,13)/t3-,4-,5+,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1913 kcal/mol

Physical Properties
Molecular Weight: 233.22 g/mol	logS: -0.00874	SlogP: -1.712	Reactive groups: 0

Topological Properties
Globularity: 0.181955	Sterimol/B1: 2.2008	Sterimol/B2: 3.4534	Sterimol/B3: 4.69649
Sterimol/B4: 5.55433	Sterimol/L: 11.2623

Surface and Volume Properties
Accessible surface: 405.23	Positive charged surface: 291.138	Negative charged surface: 114.091	Volume: 198.25
Hydrophobic surface: 167.504	Hydrophilic surface: 237.726

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.