MMsINC Database Search


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MMsINC code: MMs02435124

Type: Neutral
Formula: C₉H₁₉NO₆

SMILES:

OC(C(O)C(O)CO)C(O)CN(C(=O)C)C

InChI:

InChI=1/C9H19NO6/c1-5(12)10(2)3-6(13)8(15)9(16)7(14)4-11/h6-9,11,13-16H,3-4H2,1-2H3/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7873 kcal/mol

Physical Properties
Molecular Weight: 237.252 g/mol	logS: 1.34822	SlogP: -3.0994	Reactive groups: 0

Topological Properties
Globularity: 0.0693355	Sterimol/B1: 2.51849	Sterimol/B2: 2.54767	Sterimol/B3: 3.93178
Sterimol/B4: 4.69128	Sterimol/L: 14.8142

Surface and Volume Properties
Accessible surface: 443.672	Positive charged surface: 328.72	Negative charged surface: 114.952	Volume: 220
Hydrophobic surface: 250.415	Hydrophilic surface: 193.257

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.