MMsINC Database Search


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MMsINC code: MMs02475849

Type: Neutral
Formula: C₁₀H₁₈N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1CCC(O)CNC1=O

InChI:

InChI=1/C10H18N2O6/c13-4-6-7(15)8(16)9(18-6)12-2-1-5(14)3-11-10(12)17/h5-9,13-16H,1-4H2,(H,11,17)/t5-,6-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8943 kcal/mol

Physical Properties
Molecular Weight: 262.262 g/mol	logS: 0.789	SlogP: -2.7984	Reactive groups: 0

Topological Properties
Globularity: 0.130338	Sterimol/B1: 2.4757	Sterimol/B2: 3.13272	Sterimol/B3: 4.38685
Sterimol/B4: 5.28167	Sterimol/L: 12.6113

Surface and Volume Properties
Accessible surface: 443.57	Positive charged surface: 359.311	Negative charged surface: 84.2584	Volume: 225
Hydrophobic surface: 221.371	Hydrophilic surface: 222.199

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.