MMsINC Database Search


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MMsINC code: MMs00434189

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O(C)c1c(cccc1OC)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C15H16N2O6/c1-21-11-6-4-5-9(13(11)23-3)7-10-14(19)17(15(20)16-10)8-12(18)22-2/h4-7H,8H2,1-3H3,(H,16,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0695 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -2.88269	SlogP: 0.7695	Reactive groups: 1

Topological Properties
Globularity: 0.0576299	Sterimol/B1: 2.77876	Sterimol/B2: 3.13876	Sterimol/B3: 3.60336
Sterimol/B4: 6.55397	Sterimol/L: 16.494

Surface and Volume Properties
Accessible surface: 551.972	Positive charged surface: 419.09	Negative charged surface: 132.882	Volume: 286.75
Hydrophobic surface: 401.678	Hydrophilic surface: 150.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.