MMsINC Database Search


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MMsINC code: MMs03213570

Type: Neutral
Formula: C₇H₁₁NO₄

SMILES:

OC(=O)C1CC1CC(N)C(O)=O

InChI:

InChI=1/C7H11NO4/c8-5(7(11)12)2-3-1-4(3)6(9)10/h3-5H,1-2,8H2,(H,9,10)(H,11,12)/t3-,4+,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9242 kcal/mol

Physical Properties
Molecular Weight: 173.168 g/mol	logS: 0.34123	SlogP: -0.4909	Reactive groups: 0

Topological Properties
Globularity: 0.106801	Sterimol/B1: 2.3174	Sterimol/B2: 2.43561	Sterimol/B3: 3.88621
Sterimol/B4: 4.81882	Sterimol/L: 11.9836

Surface and Volume Properties
Accessible surface: 367.758	Positive charged surface: 236.083	Negative charged surface: 131.674	Volume: 157.75
Hydrophobic surface: 110.655	Hydrophilic surface: 257.103

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03213571
PUBCHEM-ZINC05157124