MMsINC Database Search


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MMsINC code: MMs02548470

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(C)c1cc(C(O)=O)c(cc1)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(18)15-8-9-5-6-10(19-4)7-11(9)12(16)17/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1454 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.60924	SlogP: 2.6845	Reactive groups: 0

Topological Properties
Globularity: 0.0627756	Sterimol/B1: 2.95376	Sterimol/B2: 4.16572	Sterimol/B3: 4.7058
Sterimol/B4: 4.87494	Sterimol/L: 16.4049

Surface and Volume Properties
Accessible surface: 527.955	Positive charged surface: 368.68	Negative charged surface: 159.275	Volume: 267.25
Hydrophobic surface: 339.164	Hydrophilic surface: 188.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02548471
OAKWOOD-ZINC04242190