MMsINC Database Search


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MMsINC code: MMs00136924

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)c1ncccc1)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H16N2O5/c1-2-23-16(21)12-6-8-13(9-7-12)19-15(20)11-24-17(22)14-5-3-4-10-18-14/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1948 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.36676	SlogP: 2.0538	Reactive groups: 0

Topological Properties
Globularity: 0.0125403	Sterimol/B1: 2.52718	Sterimol/B2: 3.70098	Sterimol/B3: 4.24289
Sterimol/B4: 4.54142	Sterimol/L: 21.6769

Surface and Volume Properties
Accessible surface: 615.721	Positive charged surface: 394.248	Negative charged surface: 221.473	Volume: 302.75
Hydrophobic surface: 444.391	Hydrophilic surface: 171.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.