MMsINC Database Search


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MMsINC code: MMs02475555

Type: Neutral
Formula: C₁₀H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)N1CCCC1=O

InChI:

InChI=1/C10H16N2O6/c13-4-5-7(15)8(16)9(18-5)11-10(17)12-3-1-2-6(12)14/h5,7-9,13,15-16H,1-4H2,(H,11,17)/t5-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2947 kcal/mol

Physical Properties
Molecular Weight: 260.246 g/mol	logS: 0.31723	SlogP: -2.2426	Reactive groups: 0

Topological Properties
Globularity: 0.112654	Sterimol/B1: 2.52507	Sterimol/B2: 3.79858	Sterimol/B3: 4.90125
Sterimol/B4: 5.58252	Sterimol/L: 12.9684

Surface and Volume Properties
Accessible surface: 466.334	Positive charged surface: 336.48	Negative charged surface: 129.853	Volume: 221.125
Hydrophobic surface: 237.02	Hydrophilic surface: 229.314

Pharmacophoric Properties
Hydrogen bond donors: 4	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.