MMsINC Database Search


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MMsINC code: MMs00925111

Type: Ionized
Formula: C₁₄H₁₆NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1)CCC

InChI:

InChI=1/C14H17NO5/c1-2-9-20-14(19)10-3-5-11(6-4-10)15-12(16)7-8-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5809 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.51781	SlogP: 0.722	Reactive groups: 0

Topological Properties
Globularity: 0.00887263	Sterimol/B1: 2.37947	Sterimol/B2: 2.38192	Sterimol/B3: 3.07787
Sterimol/B4: 4.88265	Sterimol/L: 19.8666

Surface and Volume Properties
Accessible surface: 551.979	Positive charged surface: 332.117	Negative charged surface: 219.862	Volume: 262.625
Hydrophobic surface: 345.566	Hydrophilic surface: 206.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00925110
CHEMDIV-ZINC04077550