MMsINC Database Search


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MMsINC code: MMs03782857

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(CC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C10H14N2O5/c13-4-6-3-9(17-7(6)5-14)12-2-1-8(15)11-10(12)16/h1-2,6-7,9,13-14H,3-5H2,(H,11,15,16)/t6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1718 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.35229	SlogP: -1.2323	Reactive groups: 0

Topological Properties
Globularity: 0.160042	Sterimol/B1: 3.0075	Sterimol/B2: 4.19889	Sterimol/B3: 4.25347
Sterimol/B4: 5.21605	Sterimol/L: 12.313

Surface and Volume Properties
Accessible surface: 428.818	Positive charged surface: 292.029	Negative charged surface: 136.789	Volume: 208.375
Hydrophobic surface: 211.762	Hydrophilic surface: 217.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.