MMsINC Database Search


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MMsINC code: MMs02444456

Type: Neutral
Formula: C₁₀H₁₆N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1CC=CCNC1=O

InChI:

InChI=1/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7413 kcal/mol

Physical Properties
Molecular Weight: 244.247 g/mol	logS: 0.28241	SlogP: -1.9932	Reactive groups: 0

Topological Properties
Globularity: 0.151341	Sterimol/B1: 3.38754	Sterimol/B2: 3.56358	Sterimol/B3: 3.70874
Sterimol/B4: 5.29461	Sterimol/L: 11.3542

Surface and Volume Properties
Accessible surface: 416.235	Positive charged surface: 307.24	Negative charged surface: 108.995	Volume: 213.375
Hydrophobic surface: 166.206	Hydrophilic surface: 250.029

Pharmacophoric Properties
Hydrogen bond donors: 4	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.