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MMsINC code: MMs00552676

Type: Neutral
Formula: C₁₃H₁₇NO₃

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)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7427 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.60688	SlogP: 2.4561	Reactive groups: 0

Topological Properties
Globularity: 0.0460727	Sterimol/B1: 2.55514	Sterimol/B2: 2.98881	Sterimol/B3: 4.5574
Sterimol/B4: 4.74624	Sterimol/L: 17.6801

Surface and Volume Properties
Accessible surface: 506.702	Positive charged surface: 351.416	Negative charged surface: 155.285	Volume: 236.75
Hydrophobic surface: 354.222	Hydrophilic surface: 152.48

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

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Ions/Tautomers related molecules

MMs00552677
CHEMBLOCK-ZINC04474588