MMsINC Database Search


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MMsINC code: MMs02616858

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

Oc1ccccc1C(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(8-12(17)18)9-6-4-5-7-11(9)16/h4-7,10,16H,8H2,1-3H3,(H,15,19)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2936 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.36572	SlogP: 1.1935	Reactive groups: 0

Topological Properties
Globularity: 0.135651	Sterimol/B1: 2.62068	Sterimol/B2: 4.50101	Sterimol/B3: 4.66594
Sterimol/B4: 5.9985	Sterimol/L: 12.8956

Surface and Volume Properties
Accessible surface: 514.384	Positive charged surface: 305.059	Negative charged surface: 209.325	Volume: 262.625
Hydrophobic surface: 328.411	Hydrophilic surface: 185.973

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

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:

MMs02616857
PEPTECH-ZINC02585836