MMsINC Database Search


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MMsINC code: MMs03203034

Type: Ionized
Formula: C₁₄H₁₆NO₅-

SMILES:

Oc1ccc(cc1)C(N\C(=C/C(OCC)=O)\C)C(=O)[O-]

InChI:

InChI=1/C14H17NO5/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10/h4-8,13,15-16H,3H2,1-2H3,(H,18,19)/p-1/b9-8-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8443 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.33383	SlogP: 0.3352	Reactive groups: 0

Topological Properties
Globularity: 0.131131	Sterimol/B1: 3.80242	Sterimol/B2: 3.81969	Sterimol/B3: 5.16519
Sterimol/B4: 5.29098	Sterimol/L: 15.3984

Surface and Volume Properties
Accessible surface: 520.578	Positive charged surface: 308.693	Negative charged surface: 211.886	Volume: 263
Hydrophobic surface: 337.418	Hydrophilic surface: 183.16

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:

MMs03203032
PUBCHEM-ZINC05114791