MMsINC Database Search


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MMsINC code: MMs02223181

Type: Ionized
Formula: C₉H₁₆NO₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])CC

InChI:

InChI=1/C9H17NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6675 kcal/mol

Physical Properties
Molecular Weight: 186.231 g/mol	logS: -1.78795	SlogP: -0.3228	Reactive groups: 0

Topological Properties
Globularity: 0.174085	Sterimol/B1: 2.89205	Sterimol/B2: 3.40895	Sterimol/B3: 3.71805
Sterimol/B4: 6.43007	Sterimol/L: 11.4612

Surface and Volume Properties
Accessible surface: 406.461	Positive charged surface: 261.96	Negative charged surface: 144.502	Volume: 191.875
Hydrophobic surface: 236.654	Hydrophilic surface: 169.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02223180
NCID-ZINC01560913