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MMsINC code: MMs00068555

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)CCC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C13H15NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8648 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.6263	SlogP: 1.83057	Reactive groups: 0

Topological Properties
Globularity: 0.0320633	Sterimol/B1: 2.92576	Sterimol/B2: 2.99003	Sterimol/B3: 3.28262
Sterimol/B4: 6.66508	Sterimol/L: 14.293

Surface and Volume Properties
Accessible surface: 448.013	Positive charged surface: 291.29	Negative charged surface: 156.723	Volume: 221.25
Hydrophobic surface: 326.844	Hydrophilic surface: 121.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00068556
ASINEX-ZINC00068581