MMsINC Database Search


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MMsINC code: MMs03874511

Type: Neutral
Formula: C₈H₁₇NO₅

SMILES:

O1C(CO)C(CO)C(O)C(N)C1CO

InChI:

InChI=1/C8H17NO5/c9-7-6(3-12)14-5(2-11)4(1-10)8(7)13/h4-8,10-13H,1-3,9H2/t4-,5+,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3447 kcal/mol

Physical Properties
Molecular Weight: 207.226 g/mol	logS: 1.16045	SlogP: -2.9649	Reactive groups: 0

Topological Properties
Globularity: 0.305655	Sterimol/B1: 2.6502	Sterimol/B2: 3.47427	Sterimol/B3: 4.52162
Sterimol/B4: 5.7197	Sterimol/L: 9.57599

Surface and Volume Properties
Accessible surface: 390.82	Positive charged surface: 325.117	Negative charged surface: 65.7034	Volume: 185.125
Hydrophobic surface: 165.232	Hydrophilic surface: 225.588

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.