MMsINC Database Search


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MMsINC code: MMs02141230

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C13H14N2O3/c14-9-8-10-4-6-11(7-5-10)15-12(16)2-1-3-13(17)18/h4-7H,1-3,8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2848 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.96082	SlogP: 1.94605	Reactive groups: 0

Topological Properties
Globularity: 0.0265103	Sterimol/B1: 2.53011	Sterimol/B2: 2.84435	Sterimol/B3: 3.6005
Sterimol/B4: 5.20475	Sterimol/L: 17.6212

Surface and Volume Properties
Accessible surface: 497.099	Positive charged surface: 308.82	Negative charged surface: 188.279	Volume: 236.25
Hydrophobic surface: 280.507	Hydrophilic surface: 216.592

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02141231
MAYBRIDGE-ZINC00148561