MMsINC Database Search


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MMsINC code: MMs03113402

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O=C1N(CCCC(OCC(=O)C(C)(C)C)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C22H23NO5/c1-22(2,3)17(24)13-28-18(25)11-6-12-23-20(26)15-9-4-7-14-8-5-10-16(19(14)15)21(23)27/h4-5,7-10H,6,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6242 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.24849	SlogP: 3.3744	Reactive groups: 1

Topological Properties
Globularity: 0.0466498	Sterimol/B1: 3.45778	Sterimol/B2: 3.88355	Sterimol/B3: 4.83935
Sterimol/B4: 4.83956	Sterimol/L: 20.194

Surface and Volume Properties
Accessible surface: 666.635	Positive charged surface: 394.994	Negative charged surface: 261.26	Volume: 364.375
Hydrophobic surface: 482.739	Hydrophilic surface: 183.896

Pharmacophoric Properties
Hydrogen bond donors: 0	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.