MMsINC Database Search


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MMsINC code: MMs02467914

Type: Neutral
Formula: C₁₀H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C10H20N2O5/c1-2-3-4-11-10(16)12-9-8(15)7(14)6(5-13)17-9/h6-9,13-15H,2-5H2,1H3,(H2,11,12,16)/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7054 kcal/mol

Physical Properties
Molecular Weight: 248.279 g/mol	logS: -0.21312	SlogP: -1.4753	Reactive groups: 1

Topological Properties
Globularity: 0.0514725	Sterimol/B1: 2.86845	Sterimol/B2: 4.06693	Sterimol/B3: 4.52363
Sterimol/B4: 4.97672	Sterimol/L: 15.8932

Surface and Volume Properties
Accessible surface: 501.977	Positive charged surface: 389.682	Negative charged surface: 112.295	Volume: 232
Hydrophobic surface: 265.054	Hydrophilic surface: 236.923

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.