MMsINC Database Search


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MMsINC code: MMs00482757

Type: Ionized
Formula: C₇H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.48076 kcal/mol

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -0.25732	SlogP: -3.3429	Reactive groups: 0

Topological Properties
Globularity: 0.0696002	Sterimol/B1: 2.60329	Sterimol/B2: 3.05729	Sterimol/B3: 3.25137
Sterimol/B4: 4.02203	Sterimol/L: 12.9734

Surface and Volume Properties
Accessible surface: 370.1	Positive charged surface: 222.812	Negative charged surface: 147.288	Volume: 160
Hydrophobic surface: 131.968	Hydrophilic surface: 238.132

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

search links for this molecule:

Parent related molecule:

MMs00482756
BACHEM-ZINC02169351