MMsINC Database Search


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MMsINC code: MMs02276118

Type: Ionized
Formula: C₉H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-5(2)3-6(4-7(11)12)8(10)9(13)14/h5-6,8H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/p-1/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.58954 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.60121	SlogP: -2.8509	Reactive groups: 0

Topological Properties
Globularity: 0.201062	Sterimol/B1: 2.29207	Sterimol/B2: 4.25084	Sterimol/B3: 4.74255
Sterimol/B4: 5.5528	Sterimol/L: 10.7368

Surface and Volume Properties
Accessible surface: 387.103	Positive charged surface: 235.118	Negative charged surface: 151.985	Volume: 193.25
Hydrophobic surface: 157.722	Hydrophilic surface: 229.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02276117
NCID-ZINC01631053