MMsINC Database Search


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MMsINC code: MMs03497929

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)C)c1ccc(cc1)C(O\N=C(/N)\c1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.754 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.33213	SlogP: 2.0978	Reactive groups: 0

Topological Properties
Globularity: 0.00855695	Sterimol/B1: 2.72189	Sterimol/B2: 3.1669	Sterimol/B3: 4.23527
Sterimol/B4: 4.289	Sterimol/L: 21.047

Surface and Volume Properties
Accessible surface: 592.784	Positive charged surface: 358.932	Negative charged surface: 233.853	Volume: 301.125
Hydrophobic surface: 437.409	Hydrophilic surface: 155.375

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.