MMsINC Database Search


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MMsINC code: MMs02138421

Type: Ionized
Formula: C₈H₁₂NO₃-

SMILES:

O=C(N)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C8H13NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.62948 kcal/mol

Physical Properties
Molecular Weight: 170.188 g/mol	logS: -1.22117	SlogP: -0.972	Reactive groups: 0

Topological Properties
Globularity: 0.28987	Sterimol/B1: 2.87449	Sterimol/B2: 3.41525	Sterimol/B3: 3.55804
Sterimol/B4: 5.42133	Sterimol/L: 9.07915

Surface and Volume Properties
Accessible surface: 334.567	Positive charged surface: 220.262	Negative charged surface: 114.305	Volume: 156.875
Hydrophobic surface: 183.891	Hydrophilic surface: 150.676

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

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:

MMs02138420
MAYBRIDGE-ZINC00136544