MMsINC Database Search


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MMsINC code: MMs00297821

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H18N2O5/c1-25-12-7-8-16(26-2)15(11-12)20-17(22)9-10-21-18(23)13-5-3-4-6-14(13)19(21)24/h3-8,11H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3248 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.91384	SlogP: 2.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0335358	Sterimol/B1: 2.56002	Sterimol/B2: 3.80533	Sterimol/B3: 3.914
Sterimol/B4: 8.98969	Sterimol/L: 18.3756

Surface and Volume Properties
Accessible surface: 618.858	Positive charged surface: 417.738	Negative charged surface: 201.12	Volume: 324.5
Hydrophobic surface: 486.338	Hydrophilic surface: 132.52

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.