MMsINC Database Search


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MMsINC code: MMs00393444

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1)C1NC(C2C1C(=O)N(C)C2=O)(C(OCC)=O)C

InChI:

InChI=1/C18H22N2O5/c1-5-25-17(23)18(2)13-12(15(21)20(3)16(13)22)14(19-18)10-6-8-11(24-4)9-7-10/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2777 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -2.50288	SlogP: 0.9878	Reactive groups: 0

Topological Properties
Globularity: 0.222443	Sterimol/B1: 2.21409	Sterimol/B2: 2.36237	Sterimol/B3: 6.42302
Sterimol/B4: 8.2935	Sterimol/L: 13.9297

Surface and Volume Properties
Accessible surface: 558.487	Positive charged surface: 407.246	Negative charged surface: 151.241	Volume: 321
Hydrophobic surface: 423.123	Hydrophilic surface: 135.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.