MMsINC Database Search


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MMsINC code: MMs02114328

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(C(=O)c1n(cc(c1)C(=O)c1ccccc1C(=O)[O-])C)CC

InChI:

InChI=1/C16H15NO5/c1-3-22-16(21)13-8-10(9-17(13)2)14(18)11-6-4-5-7-12(11)15(19)20/h4-9H,3H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3143 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -2.88663	SlogP: 1.1555	Reactive groups: 0

Topological Properties
Globularity: 0.0858211	Sterimol/B1: 2.91218	Sterimol/B2: 3.71251	Sterimol/B3: 4.63822
Sterimol/B4: 5.65082	Sterimol/L: 15.4048

Surface and Volume Properties
Accessible surface: 529.026	Positive charged surface: 293.802	Negative charged surface: 235.224	Volume: 279
Hydrophobic surface: 344.678	Hydrophilic surface: 184.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02114327
KEYORGANICS-ZINC03884419