MMsINC Database Search


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MMsINC code: MMs03279423

Type: Ionized
Formula: C₁₂H₁₈NO₅-

SMILES:

O(C(=O)CNC(=O)C1CCCCC1C(=O)[O-])CC

InChI:

InChI=1/C12H19NO5/c1-2-18-10(14)7-13-11(15)8-5-3-4-6-9(8)12(16)17/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8882 kcal/mol

Physical Properties
Molecular Weight: 256.278 g/mol	logS: -1.85056	SlogP: -0.778	Reactive groups: 1

Topological Properties
Globularity: 0.0699926	Sterimol/B1: 2.61214	Sterimol/B2: 4.00714	Sterimol/B3: 4.2433
Sterimol/B4: 5.08255	Sterimol/L: 15.2205

Surface and Volume Properties
Accessible surface: 494.197	Positive charged surface: 338.741	Negative charged surface: 155.455	Volume: 240.875
Hydrophobic surface: 318.496	Hydrophilic surface: 175.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03279422
PUBCHEM-ZINC05472782