MMsINC Database Search


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MMsINC code: MMs03131222

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(C(=O)C(NC(OC)=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H16N2O4/c1-19-13(17)12(16-14(18)20-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5378 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.36737	SlogP: 1.60797	Reactive groups: 0

Topological Properties
Globularity: 0.181875	Sterimol/B1: 2.51533	Sterimol/B2: 3.60431	Sterimol/B3: 4.43949
Sterimol/B4: 9.7619	Sterimol/L: 12.7701

Surface and Volume Properties
Accessible surface: 521.742	Positive charged surface: 363.242	Negative charged surface: 154.535	Volume: 258.75
Hydrophobic surface: 398.406	Hydrophilic surface: 123.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.