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MMsINC code: MMs01879616

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC(=O)c1cc(ncc1)CCCCCC(O)=O

InChI:

InChI=1/C12H15NO4/c14-11(15)5-3-1-2-4-10-8-9(12(16)17)6-7-13-10/h6-8H,1-5H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8689 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.08061	SlogP: 1.96727	Reactive groups: 0

Topological Properties
Globularity: 0.0426992	Sterimol/B1: 3.15643	Sterimol/B2: 3.3066	Sterimol/B3: 3.62212
Sterimol/B4: 5.18522	Sterimol/L: 17.1713

Surface and Volume Properties
Accessible surface: 478.587	Positive charged surface: 323.202	Negative charged surface: 155.385	Volume: 224.75
Hydrophobic surface: 276.313	Hydrophilic surface: 202.274

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01879617
IBS-ZINC04085485