MMsINC Database Search


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MMsINC code: MMs03007513

Type: Ionized
Formula: C₇H₁₂NO₄-

SMILES:

O=C([O-])C(CC([NH3+])C(=O)[O-])CC

InChI:

InChI=1/C7H13NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.2662 kcal/mol

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -0.57077	SlogP: -3.487	Reactive groups: 0

Topological Properties
Globularity: 0.120147	Sterimol/B1: 2.56483	Sterimol/B2: 3.50353	Sterimol/B3: 4.08966
Sterimol/B4: 4.18674	Sterimol/L: 11.2592

Surface and Volume Properties
Accessible surface: 350.659	Positive charged surface: 210.684	Negative charged surface: 139.975	Volume: 157.875
Hydrophobic surface: 139.129	Hydrophilic surface: 211.53

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

search links for this molecule:

Parent related molecule:

MMs03007512
PUBCHEM-ZINC03200683