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MMsINC code: MMs00263932

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

Oc1ccccc1C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C13H17NO4/c15-11-7-4-3-6-10(11)13(18)14-9-5-1-2-8-12(16)17/h3-4,6-7,15H,1-2,5,8-9H2,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3336 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.65213	SlogP: 1.767	Reactive groups: 0

Topological Properties
Globularity: 0.0126512	Sterimol/B1: 2.38821	Sterimol/B2: 2.49555	Sterimol/B3: 2.56378
Sterimol/B4: 5.90822	Sterimol/L: 17.9412

Surface and Volume Properties
Accessible surface: 512.106	Positive charged surface: 333.865	Negative charged surface: 178.241	Volume: 244
Hydrophobic surface: 331.879	Hydrophilic surface: 180.227

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00263933
ASINEX-ZINC02116043