MMsINC Database Search


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MMsINC code: MMs02960940

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O1c2c(N(CC(=O)NCCC)C1=O)cccc2

InChI:

InChI=1/C12H14N2O3/c1-2-7-13-11(15)8-14-9-5-3-4-6-10(9)17-12(14)16/h3-6H,2,7-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9268 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.75792	SlogP: 1.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0614666	Sterimol/B1: 2.29313	Sterimol/B2: 3.70045	Sterimol/B3: 4.02662
Sterimol/B4: 5.78833	Sterimol/L: 15.0339

Surface and Volume Properties
Accessible surface: 464.854	Positive charged surface: 297.621	Negative charged surface: 167.233	Volume: 222.75
Hydrophobic surface: 327.997	Hydrophilic surface: 136.857

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