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PUBCHEM-ZINC06088070

MMsINC code: MMs03534022

Type: Tautomer
Formula: C₂₃H₂₅NO₆

SMILES:

Oc1cc(ccc1)C1N(CCOCCO)C(=O)C(=O)C1C(=O)CCc1ccccc1

InChI:

InChI=1/C23H25NO6/c25-12-14-30-13-11-24-21(17-7-4-8-18(26)15-17)20(22(28)23(24)29)19(27)10-9-16-5-2-1-3-6-16/h1-8,15,20-21,25-26H,9-14H2/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.293 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -3.28248	SlogP: 1.76707	Reactive groups: 1

Topological Properties
Globularity: 0.0866306	Sterimol/B1: 2.47274	Sterimol/B2: 3.43045	Sterimol/B3: 5.29492
Sterimol/B4: 7.03544	Sterimol/L: 19.0144

Surface and Volume Properties
Accessible surface: 670.861	Positive charged surface: 438.19	Negative charged surface: 232.671	Volume: 389.75
Hydrophobic surface: 480.452	Hydrophilic surface: 190.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs03534021
PUBCHEM-ZINC06088070