MMsINC Database Search


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MMsINC code: MMs02462331

Type: Neutral
Formula: C₁₀H₁₉ClN₂O₆

SMILES:

ClCCNC(=O)NC1C(O)C(OC(OC)C1O)CO

InChI:

InChI=1/C10H19ClN2O6/c1-18-9-8(16)6(7(15)5(4-14)19-9)13-10(17)12-3-2-11/h5-9,14-16H,2-4H2,1H3,(H2,12,13,17)/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)=50.5715 kcal/mol

Physical Properties
Molecular Weight: 298.723 g/mol	logS: -0.07684	SlogP: -2.0216	Reactive groups: 1

Topological Properties
Globularity: 0.0851438	Sterimol/B1: 2.15482	Sterimol/B2: 2.41754	Sterimol/B3: 4.96716
Sterimol/B4: 6.74578	Sterimol/L: 16.2964

Surface and Volume Properties
Accessible surface: 522.463	Positive charged surface: 383.63	Negative charged surface: 138.833	Volume: 255.5
Hydrophobic surface: 260.101	Hydrophilic surface: 262.362

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.