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MMsINC code: MMs01824561

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O(CCC)c1ccc(cc1)C(CC(=O)[O-])C#N

InChI:

InChI=1/C13H15NO3/c1-2-7-17-12-5-3-10(4-6-12)11(9-14)8-13(15)16/h3-6,11H,2,7-8H2,1H3,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8422 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.38941	SlogP: 1.22258	Reactive groups: 0

Topological Properties
Globularity: 0.050119	Sterimol/B1: 2.72142	Sterimol/B2: 3.08683	Sterimol/B3: 4.82821
Sterimol/B4: 5.00241	Sterimol/L: 15.9486

Surface and Volume Properties
Accessible surface: 482.426	Positive charged surface: 271.498	Negative charged surface: 210.928	Volume: 230.375
Hydrophobic surface: 300.117	Hydrophilic surface: 182.309

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01824560
IBS-ZINC02289049