MMsINC Database Search


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MMsINC code: MMs02861768

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

O=C([O-])C([NH2+]CC)CC(=O)[O-]

InChI:

InChI=1/C6H11NO4/c1-2-7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(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)=-14.5264 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: -0.0548	SlogP: -4.1718	Reactive groups: 0

Topological Properties
Globularity: 0.146037	Sterimol/B1: 2.86282	Sterimol/B2: 3.19262	Sterimol/B3: 3.95894
Sterimol/B4: 4.89591	Sterimol/L: 9.80761

Surface and Volume Properties
Accessible surface: 331.483	Positive charged surface: 186.507	Negative charged surface: 144.976	Volume: 141.625
Hydrophobic surface: 135.047	Hydrophilic surface: 196.436

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:

MMs02861767
PUBCHEM-ZINC02037220