MMsINC Database Search


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MMsINC code: MMs03304418

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1C(C2N(CCC(=O)C2)C1=O)c1c2cc(OC)ccc2ncc1

InChI:

InChI=1/C17H16N2O4/c1-22-11-2-3-14-13(9-11)12(4-6-18-14)16-15-8-10(20)5-7-19(15)17(21)23-16/h2-4,6,9,15-16H,5,7-8H2,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8994 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -2.53363	SlogP: 2.5637	Reactive groups: 0

Topological Properties
Globularity: 0.143186	Sterimol/B1: 2.44831	Sterimol/B2: 3.76072	Sterimol/B3: 4.55225
Sterimol/B4: 7.55409	Sterimol/L: 13.7419

Surface and Volume Properties
Accessible surface: 503.79	Positive charged surface: 333.977	Negative charged surface: 167.045	Volume: 282.25
Hydrophobic surface: 367.261	Hydrophilic surface: 136.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.