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MMsINC code: MMs01224580

Type: Neutral
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C(N1CCCc2c1cccc2)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9091 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.62873	SlogP: 0.27187	Reactive groups: 0

Topological Properties
Globularity: 0.0428656	Sterimol/B1: 2.81568	Sterimol/B2: 3.22187	Sterimol/B3: 3.47522
Sterimol/B4: 6.1607	Sterimol/L: 14.2899

Surface and Volume Properties
Accessible surface: 433.742	Positive charged surface: 238.531	Negative charged surface: 195.211	Volume: 218.5
Hydrophobic surface: 292.144	Hydrophilic surface: 141.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01224581
ENAMINE-ZINC00124434