MMsINC Database Search


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MMsINC code: MMs01870223

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O=C1c2c(N(CC(=O)N3CCCC3)C1=O)cccc2

InChI:

InChI=1/C14H14N2O3/c17-12(15-7-3-4-8-15)9-16-11-6-2-1-5-10(11)13(18)14(16)19/h1-2,5-6H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1297 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.55369	SlogP: 0.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0822216	Sterimol/B1: 3.1667	Sterimol/B2: 3.20154	Sterimol/B3: 3.5154
Sterimol/B4: 6.53301	Sterimol/L: 13.6827

Surface and Volume Properties
Accessible surface: 475.906	Positive charged surface: 295.78	Negative charged surface: 180.126	Volume: 242.125
Hydrophobic surface: 353.713	Hydrophilic surface: 122.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.