MMsINC Database Search


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MMsINC code: MMs00552677

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

Oc1ccccc1\C=N\CCCCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c15-12-7-4-3-6-11(12)10-14-9-5-1-2-8-13(16)17/h3-4,6-7,10,15H,1-2,5,8-9H2,(H,16,17)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.745 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -1.86733	SlogP: 1.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0501742	Sterimol/B1: 2.41802	Sterimol/B2: 3.27979	Sterimol/B3: 3.84258
Sterimol/B4: 5.36455	Sterimol/L: 17.3074

Surface and Volume Properties
Accessible surface: 498.812	Positive charged surface: 311.685	Negative charged surface: 187.127	Volume: 235.25
Hydrophobic surface: 354.753	Hydrophilic surface: 144.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00552676
CHEMBLOCK-ZINC04474588