MMsINC Database Search


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MMsINC code: MMs01388102

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(C(=O)CCC)CC(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C13H14N2O3/c1-2-3-13(17)18-9-12(16)15-11-6-4-10(8-14)5-7-11/h4-7H,2-3,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2979 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -3.07042	SlogP: 1.84008	Reactive groups: 1

Topological Properties
Globularity: 0.0162119	Sterimol/B1: 2.53603	Sterimol/B2: 3.06868	Sterimol/B3: 3.16617
Sterimol/B4: 4.57736	Sterimol/L: 18.8241

Surface and Volume Properties
Accessible surface: 504.835	Positive charged surface: 315	Negative charged surface: 189.835	Volume: 238.625
Hydrophobic surface: 315.675	Hydrophilic surface: 189.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.