MMsINC Database Search


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MMsINC code: MMs00483136

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9452 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.64321	SlogP: 0.4587	Reactive groups: 0

Topological Properties
Globularity: 0.17005	Sterimol/B1: 2.6805	Sterimol/B2: 4.88324	Sterimol/B3: 5.25864
Sterimol/B4: 5.88254	Sterimol/L: 12.5207

Surface and Volume Properties
Accessible surface: 522.446	Positive charged surface: 303.729	Negative charged surface: 218.717	Volume: 265.625
Hydrophobic surface: 337.274	Hydrophilic surface: 185.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00483135
BACHEM-ZINC02392276