MMsINC Database Search


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MMsINC code: MMs02904379

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1ccccc1)C(O)=O

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(12(17)18)11(16)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7265 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.38276	SlogP: 1.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0778752	Sterimol/B1: 2.66333	Sterimol/B2: 2.73961	Sterimol/B3: 4.56247
Sterimol/B4: 5.7197	Sterimol/L: 15.6774

Surface and Volume Properties
Accessible surface: 509.94	Positive charged surface: 316.946	Negative charged surface: 192.994	Volume: 265.375
Hydrophobic surface: 319.492	Hydrophilic surface: 190.448

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02904380
PUBCHEM-ZINC02583313