MMsINC Database Search


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MMsINC code: MMs03093557

Type: Neutral
Formula: C₈H₁₅NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1NC(OC)=O

InChI:

InChI=1/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5939 kcal/mol

Physical Properties
Molecular Weight: 237.208 g/mol	logS: 0.79802	SlogP: -2.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0685922	Sterimol/B1: 2.80467	Sterimol/B2: 2.98675	Sterimol/B3: 5.0673
Sterimol/B4: 5.27046	Sterimol/L: 13.1901

Surface and Volume Properties
Accessible surface: 438.192	Positive charged surface: 335.545	Negative charged surface: 102.647	Volume: 199.25
Hydrophobic surface: 195.76	Hydrophilic surface: 242.432

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.