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MMsINC code: MMs03266793

Type: Neutral
Formula: C₇H₁₁NO₄

SMILES:

OC(=O)C1NCCC1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4652 kcal/mol

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

Topological Properties
Globularity: 0.144307	Sterimol/B1: 2.59363	Sterimol/B2: 2.92204	Sterimol/B3: 3.00354
Sterimol/B4: 6.50997	Sterimol/L: 10.2042

Surface and Volume Properties
Accessible surface: 345.216	Positive charged surface: 238.034	Negative charged surface: 107.182	Volume: 152.75
Hydrophobic surface: 140.834	Hydrophilic surface: 204.382

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

MMs03266794
PUBCHEM-ZINC05426033