MMsINC Database Search


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MMsINC code: MMs02276114

Type: Ionized
Formula: C₉H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-2-3-4-6(5-7(11)12)8(10)9(13)14/h6,8H,2-5,10H2,1H3,(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)=-17.5286 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.60121	SlogP: -2.7068	Reactive groups: 0

Topological Properties
Globularity: 0.19192	Sterimol/B1: 3.15167	Sterimol/B2: 3.9682	Sterimol/B3: 4.34883
Sterimol/B4: 5.19832	Sterimol/L: 11.5926

Surface and Volume Properties
Accessible surface: 401.991	Positive charged surface: 250.081	Negative charged surface: 151.91	Volume: 192.75
Hydrophobic surface: 187.82	Hydrophilic surface: 214.171

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:

MMs02276113
NCID-ZINC01631051