MMsINC Database Search


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MMsINC code: MMs00064273

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

Oc1ccccc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H14N2O4/c20-14-8-4-3-7-13(14)18-15(21)9-10-19-16(22)11-5-1-2-6-12(11)17(19)23/h1-8,20H,9-10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4579 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.45113	SlogP: 2.017	Reactive groups: 0

Topological Properties
Globularity: 0.0367147	Sterimol/B1: 2.36054	Sterimol/B2: 3.76501	Sterimol/B3: 4.3336
Sterimol/B4: 4.42438	Sterimol/L: 18.0972

Surface and Volume Properties
Accessible surface: 548.173	Positive charged surface: 310.774	Negative charged surface: 237.4	Volume: 280.625
Hydrophobic surface: 388.071	Hydrophilic surface: 160.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.