MMsINC Database Search


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MMsINC code: MMs02429163

Type: Neutral
Formula: C₉H₂₀N₂O₆

SMILES:

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

InChI:

InChI=1/C9H20N2O6/c1-10-9(17)11(2)3-5(13)7(15)8(16)6(14)4-12/h5-8,12-16H,3-4H2,1-2H3,(H,10,17)/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.643 kcal/mol

Physical Properties
Molecular Weight: 252.267 g/mol	logS: 1.51436	SlogP: -3.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0530101	Sterimol/B1: 2.35217	Sterimol/B2: 2.80297	Sterimol/B3: 3.38692
Sterimol/B4: 5.65911	Sterimol/L: 15.7639

Surface and Volume Properties
Accessible surface: 471.014	Positive charged surface: 383.61	Negative charged surface: 87.4038	Volume: 230.375
Hydrophobic surface: 264.92	Hydrophilic surface: 206.094

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

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Ions/Tautomers related molecules: no related molecules available.