MMsINC Database Search


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MMsINC code: MMs01538601

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1ccc(OCC(C)C)cc1)cc2

InChI:

InChI=1/C21H23NO6/c1-14(2)12-27-17-6-3-15(4-7-17)21(24)28-13-20(23)22-16-5-8-18-19(11-16)26-10-9-25-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.872 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.79377	SlogP: 3.2881	Reactive groups: 0

Topological Properties
Globularity: 0.0178864	Sterimol/B1: 2.01721	Sterimol/B2: 2.765	Sterimol/B3: 3.92597
Sterimol/B4: 8.32904	Sterimol/L: 22.2822

Surface and Volume Properties
Accessible surface: 689.634	Positive charged surface: 473.139	Negative charged surface: 216.495	Volume: 361.5
Hydrophobic surface: 540.229	Hydrophilic surface: 149.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.