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MMsINC code: MMs00424355

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(CCCC(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C13H13NO3/c15-12(16)7-3-9-17-11-6-1-4-10-5-2-8-14-13(10)11/h1-2,4-6,8H,3,7,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6242 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.10333	SlogP: 2.4784	Reactive groups: 0

Topological Properties
Globularity: 0.0118406	Sterimol/B1: 2.37474	Sterimol/B2: 2.3763	Sterimol/B3: 2.56457
Sterimol/B4: 7.33433	Sterimol/L: 15.4309

Surface and Volume Properties
Accessible surface: 460.296	Positive charged surface: 295.817	Negative charged surface: 158.943	Volume: 219.875
Hydrophobic surface: 339.403	Hydrophilic surface: 120.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00424356
ASINEX-ZINC04988441