MMsINC Database Search


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MMsINC code: MMs01455386

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C18H18N2O5/c1-11-4-3-5-15(17(11)23)18(24)25-10-16(22)20-14-8-6-13(7-9-14)19-12(2)21/h3-9,23H,10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.175 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.77101	SlogP: 2.45452	Reactive groups: 0

Topological Properties
Globularity: 0.0162235	Sterimol/B1: 3.06545	Sterimol/B2: 3.39707	Sterimol/B3: 4.32202
Sterimol/B4: 4.75971	Sterimol/L: 21.1975

Surface and Volume Properties
Accessible surface: 623.833	Positive charged surface: 385.36	Negative charged surface: 238.473	Volume: 319.875
Hydrophobic surface: 457.082	Hydrophilic surface: 166.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.