MMsINC Database Search


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MMsINC code: MMs02797784

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

o1cccc1CNC(=O)Cn1c2c(occ2)cc1C(OCC)=O

InChI:

InChI=1/C16H16N2O5/c1-2-21-16(20)13-8-14-12(5-7-23-14)18(13)10-15(19)17-9-11-4-3-6-22-11/h3-8H,2,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.864 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.69014	SlogP: 2.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0563142	Sterimol/B1: 2.49537	Sterimol/B2: 2.59176	Sterimol/B3: 3.86723
Sterimol/B4: 9.21057	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 552.213	Positive charged surface: 307.203	Negative charged surface: 245.01	Volume: 292
Hydrophobic surface: 424.449	Hydrophilic surface: 127.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.