MMsINC Database Search


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MMsINC code: MMs02484120

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O1C2C(OC(OC)CC2(NC(=O)C)C)COC1c1ccccc1

InChI:

InChI=1/C17H23NO5/c1-11(19)18-17(2)9-14(20-3)22-13-10-21-16(23-15(13)17)12-7-5-4-6-8-12/h4-8,13-16H,9-10H2,1-3H3,(H,18,19)/t13-,14+,15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2399 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -2.69705	SlogP: 1.8523	Reactive groups: 0

Topological Properties
Globularity: 0.172481	Sterimol/B1: 2.92687	Sterimol/B2: 3.22257	Sterimol/B3: 5.4771
Sterimol/B4: 6.02055	Sterimol/L: 14.1599

Surface and Volume Properties
Accessible surface: 522.329	Positive charged surface: 365.806	Negative charged surface: 156.523	Volume: 302.75
Hydrophobic surface: 444.987	Hydrophilic surface: 77.342

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

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.