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MMsINC code: MMs03255715

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

OC(C(C(N)C(O)=O)C)c1[nH+]cc([O-])cc1

InChI:

InChI=1/C10H14N2O4/c1-5(8(11)10(15)16)9(14)7-3-2-6(13)4-12-7/h2-5,8-9,13-14H,11H2,1H3,(H,15,16)/t5-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8303 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.01553	SlogP: -0.1786	Reactive groups: 0

Topological Properties
Globularity: 0.142668	Sterimol/B1: 2.13253	Sterimol/B2: 2.55985	Sterimol/B3: 4.41636
Sterimol/B4: 5.10981	Sterimol/L: 13.0622

Surface and Volume Properties
Accessible surface: 410.787	Positive charged surface: 244.534	Negative charged surface: 166.253	Volume: 204.5
Hydrophobic surface: 158.582	Hydrophilic surface: 252.205

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
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.