MMsINC Database Search


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MMsINC code: MMs02893910

Type: Ionized
Formula: C₇H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C7H13NO4/c1-7(2,6(11)12)3-4(8)5(9)10/h4H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.73956 kcal/mol

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -0.25732	SlogP: -3.487	Reactive groups: 0

Topological Properties
Globularity: 0.270561	Sterimol/B1: 2.57451	Sterimol/B2: 3.26604	Sterimol/B3: 4.12411
Sterimol/B4: 4.61147	Sterimol/L: 10.0768

Surface and Volume Properties
Accessible surface: 335.653	Positive charged surface: 193.114	Negative charged surface: 142.539	Volume: 157.25
Hydrophobic surface: 122.228	Hydrophilic surface: 213.425

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

MMs02893909
PUBCHEM-ZINC02528491