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MMsINC code: MMs00862490

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

OC(=O)CCCC(=O)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7756 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.94114	SlogP: 2.6055	Reactive groups: 0

Topological Properties
Globularity: 0.0113242	Sterimol/B1: 2.3744	Sterimol/B2: 2.37635	Sterimol/B3: 2.50516
Sterimol/B4: 6.00651	Sterimol/L: 16.0793

Surface and Volume Properties
Accessible surface: 452.969	Positive charged surface: 262.759	Negative charged surface: 184.366	Volume: 221.125
Hydrophobic surface: 283.486	Hydrophilic surface: 169.483

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00862491
CHEMDIV-ZINC01088045