MMsINC Database Search


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MMsINC code: MMs03855723

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

Oc1ccccc1\C=N/C(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C13H17NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/p-1/b14-8-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7418 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.93952	SlogP: 0.9757	Reactive groups: 0

Topological Properties
Globularity: 0.182451	Sterimol/B1: 2.75615	Sterimol/B2: 3.62711	Sterimol/B3: 4.3239
Sterimol/B4: 6.81977	Sterimol/L: 11.7903

Surface and Volume Properties
Accessible surface: 445.57	Positive charged surface: 273.307	Negative charged surface: 172.263	Volume: 235.25
Hydrophobic surface: 277.257	Hydrophilic surface: 168.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03855722
PUBCHEM-ZINC06762353