MMsINC Database Search


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MMsINC code: MMs00116012

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O=C1NC(C(C(OC)=O)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H16N2O5/c1-8-11(14(19)22-3)12(17-15(20)16-8)9-4-6-10(7-5-9)13(18)21-2/h4-7,12H,1-3H3,(H2,16,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4307 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.89929	SlogP: 1.3696	Reactive groups: 0

Topological Properties
Globularity: 0.135805	Sterimol/B1: 2.17278	Sterimol/B2: 5.40583	Sterimol/B3: 5.47478
Sterimol/B4: 5.60949	Sterimol/L: 14.4719

Surface and Volume Properties
Accessible surface: 524.862	Positive charged surface: 368.854	Negative charged surface: 156.007	Volume: 272.875
Hydrophobic surface: 366.762	Hydrophilic surface: 158.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.