MMsINC Database Search


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MMsINC code: MMs02276110

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)=-13.4755 kcal/mol

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

Topological Properties
Globularity: 0.108684	Sterimol/B1: 2.42421	Sterimol/B2: 3.61116	Sterimol/B3: 4.68819
Sterimol/B4: 4.7106	Sterimol/L: 12.0607

Surface and Volume Properties
Accessible surface: 401.515	Positive charged surface: 254.289	Negative charged surface: 147.226	Volume: 193.125
Hydrophobic surface: 188.756	Hydrophilic surface: 212.759

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:

MMs02276109
NCID-ZINC01631049