MMsINC Database Search


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MMsINC code: MMs00829462

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C)C1=CC(=O)N(c2c1cccc2OCC(O)C(O)(C)C)C

InChI:

InChI=1/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.66 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.49533	SlogP: 1.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0421445	Sterimol/B1: 2.378	Sterimol/B2: 4.24815	Sterimol/B3: 4.58746
Sterimol/B4: 5.96683	Sterimol/L: 16.8363

Surface and Volume Properties
Accessible surface: 533.836	Positive charged surface: 378.411	Negative charged surface: 155.425	Volume: 291
Hydrophobic surface: 391.852	Hydrophilic surface: 141.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.