MMsINC Database Search


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MMsINC code: MMs02213470

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

O1C(CCC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.98034 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.68027	SlogP: -0.4507	Reactive groups: 0

Topological Properties
Globularity: 0.149425	Sterimol/B1: 2.70359	Sterimol/B2: 3.77754	Sterimol/B3: 3.78911
Sterimol/B4: 3.9649	Sterimol/L: 12.0598

Surface and Volume Properties
Accessible surface: 391.591	Positive charged surface: 261.438	Negative charged surface: 130.153	Volume: 185.75
Hydrophobic surface: 224.042	Hydrophilic surface: 167.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.