MMsINC Database Search


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MMsINC code: MMs03835640

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1cccc(C2NC(=O)NC(=C)C2C(OCC)=O)c1O

InChI:

InChI=1/C15H18N2O5/c1-4-22-14(19)11-8(2)16-15(20)17-12(11)9-6-5-7-10(21-3)13(9)18/h5-7,11-12,18H,2,4H2,1,3H3,(H2,16,17,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5056 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.26314	SlogP: 1.5432	Reactive groups: 1

Topological Properties
Globularity: 0.221251	Sterimol/B1: 2.3778	Sterimol/B2: 4.19295	Sterimol/B3: 4.50276
Sterimol/B4: 8.33082	Sterimol/L: 13.1344

Surface and Volume Properties
Accessible surface: 530.921	Positive charged surface: 369.322	Negative charged surface: 161.599	Volume: 278.125
Hydrophobic surface: 333.851	Hydrophilic surface: 197.07

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.