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MMsINC code: MMs03209180

Type: Neutral
Formula: C₇H₁₁NO₄

SMILES:

OC(=O)C1CC(NCC1)C(O)=O

InChI:

InChI=1/C7H11NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1685 kcal/mol

Physical Properties
Molecular Weight: 173.168 g/mol	logS: 0.34198	SlogP: -0.4762	Reactive groups: 0

Topological Properties
Globularity: 0.132123	Sterimol/B1: 2.67475	Sterimol/B2: 3.16502	Sterimol/B3: 3.39421
Sterimol/B4: 5.05597	Sterimol/L: 10.9351

Surface and Volume Properties
Accessible surface: 342.66	Positive charged surface: 235.101	Negative charged surface: 107.56	Volume: 150.125
Hydrophobic surface: 137.447	Hydrophilic surface: 205.213

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03209181
PUBCHEM-ZINC05134230