MMsINC Database Search


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MMsINC code: MMs02457018

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(Oc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C15H16N2O6/c18-8-12-10(19)6-13(23-12)17-7-11(14(20)16-15(17)21)22-9-4-2-1-3-5-9/h1-5,7,10,12-13,18-19H,6,8H2,(H,16,20,21)/t10-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5014 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -2.0947	SlogP: -0.0732	Reactive groups: 0

Topological Properties
Globularity: 0.0634278	Sterimol/B1: 2.9181	Sterimol/B2: 4.33671	Sterimol/B3: 4.70723
Sterimol/B4: 5.96796	Sterimol/L: 15.3954

Surface and Volume Properties
Accessible surface: 535.367	Positive charged surface: 338.242	Negative charged surface: 197.125	Volume: 277
Hydrophobic surface: 329.724	Hydrophilic surface: 205.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.