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MMsINC code: MMs03215854

Type: Neutral
Formula: C₇H₉NO₄

SMILES:

O=C1N(C(=O)C)C(CC1)C(O)=O

InChI:

InChI=1/C7H9NO4/c1-4(9)8-5(7(11)12)2-3-6(8)10/h5H,2-3H2,1H3,(H,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8104 kcal/mol

Physical Properties
Molecular Weight: 171.152 g/mol	logS: -0.28016	SlogP: -0.3915	Reactive groups: 0

Topological Properties
Globularity: 0.171028	Sterimol/B1: 3.14596	Sterimol/B2: 3.23932	Sterimol/B3: 3.49297
Sterimol/B4: 4.75713	Sterimol/L: 9.36176

Surface and Volume Properties
Accessible surface: 334.3	Positive charged surface: 196.799	Negative charged surface: 137.501	Volume: 146.75
Hydrophobic surface: 182.624	Hydrophilic surface: 151.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03215855
PUBCHEM-ZINC05160109