MMsINC Database Search


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MMsINC code: MMs03144519

Type: Ionized
Formula: C₁₆H₁₆NO₅-

SMILES:

Oc1ccc(NC=C2C(=O)CC(CC2=O)(C)C)cc1C(=O)[O-]

InChI:

InChI=1/C16H17NO5/c1-16(2)6-13(19)11(14(20)7-16)8-17-9-3-4-12(18)10(5-9)15(21)22/h3-5,8,17-18H,6-7H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4233 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -3.13899	SlogP: 1.0097	Reactive groups: 1

Topological Properties
Globularity: 0.0365425	Sterimol/B1: 2.82381	Sterimol/B2: 3.86619	Sterimol/B3: 4.2806
Sterimol/B4: 5.07191	Sterimol/L: 16.4286

Surface and Volume Properties
Accessible surface: 517.543	Positive charged surface: 272.095	Negative charged surface: 245.448	Volume: 275.25
Hydrophobic surface: 297.704	Hydrophilic surface: 219.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03144518
PUBCHEM-ZINC04640714