MMsINC Database Search


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MMsINC code: MMs00323281

Type: Ionized
Formula: C₇H₁₀NO₃-

SMILES:

O=C1N(CCC1)C(C(=O)[O-])C

InChI:

InChI=1/C7H11NO3/c1-5(7(10)11)8-4-2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3779 kcal/mol

Physical Properties
Molecular Weight: 156.161 g/mol	logS: -0.47315	SlogP: -1.2528	Reactive groups: 0

Topological Properties
Globularity: 0.263451	Sterimol/B1: 2.39842	Sterimol/B2: 2.83327	Sterimol/B3: 4.39098
Sterimol/B4: 4.40146	Sterimol/L: 9.71894

Surface and Volume Properties
Accessible surface: 332.759	Positive charged surface: 205.604	Negative charged surface: 127.155	Volume: 145.25
Hydrophobic surface: 201.024	Hydrophilic surface: 131.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00323280
ASINEX-ZINC04298373