MMsINC Database Search


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MMsINC code: MMs00457431

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(C)C)C(=O)C(O)C(NC(OCc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C20H23NO5/c1-14(2)26-19(23)18(22)17(16-11-7-4-8-12-16)21-20(24)25-13-15-9-5-3-6-10-15/h3-12,14,17-18,22H,13H2,1-2H3,(H,21,24)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9298 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.23578	SlogP: 3.3285	Reactive groups: 0

Topological Properties
Globularity: 0.109451	Sterimol/B1: 2.28812	Sterimol/B2: 2.5681	Sterimol/B3: 5.26908
Sterimol/B4: 11.6652	Sterimol/L: 15.3704

Surface and Volume Properties
Accessible surface: 666.11	Positive charged surface: 392.388	Negative charged surface: 273.723	Volume: 349.75
Hydrophobic surface: 523.92	Hydrophilic surface: 142.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.