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MMsINC code: MMs01225726

Type: Neutral
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C#N)CCCC(=O)[O-]

InChI:

InChI=1/C12H12N2O3/c13-8-9-4-6-10(7-5-9)14-11(15)2-1-3-12(16)17/h4-7H,1-3H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0949 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.1598	SlogP: 0.416984	Reactive groups: 0

Topological Properties
Globularity: 0.0112414	Sterimol/B1: 2.36865	Sterimol/B2: 2.37385	Sterimol/B3: 2.51282
Sterimol/B4: 5.12561	Sterimol/L: 17.7078

Surface and Volume Properties
Accessible surface: 460.946	Positive charged surface: 246.166	Negative charged surface: 214.779	Volume: 220.875
Hydrophobic surface: 241.548	Hydrophilic surface: 219.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01225727
ENAMINE-ZINC00151602