MMsINC Database Search


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MMsINC code: MMs00484883

Type: Neutral
Formula: C₁₀H₁₆N₂O₄

SMILES:

OC1CC(N(C1)C(=O)C1NCCC1)C(O)=O

InChI:

InChI=1/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1101 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -0.12035	SlogP: -1.2152	Reactive groups: 0

Topological Properties
Globularity: 0.1341	Sterimol/B1: 2.36823	Sterimol/B2: 4.1819	Sterimol/B3: 4.38079
Sterimol/B4: 5.16844	Sterimol/L: 11.7997

Surface and Volume Properties
Accessible surface: 423.842	Positive charged surface: 317.93	Negative charged surface: 105.911	Volume: 207.25
Hydrophobic surface: 240.779	Hydrophilic surface: 183.063

Pharmacophoric Properties
Hydrogen bond donors: 4	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.