MMsINC Database Search


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MMsINC code: MMs02616187

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-40.2381 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: 0.2643	SlogP: -3.733	Reactive groups: 0

Topological Properties
Globularity: 0.0965748	Sterimol/B1: 2.57148	Sterimol/B2: 2.72544	Sterimol/B3: 2.98546
Sterimol/B4: 3.98401	Sterimol/L: 12.0049

Surface and Volume Properties
Accessible surface: 331.946	Positive charged surface: 190.799	Negative charged surface: 141.148	Volume: 140.25
Hydrophobic surface: 103.108	Hydrophilic surface: 228.838

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:

MMs02616186
PEPTECH-ZINC02042752