MMsINC Database Search


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MMsINC code: MMs01586338

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccc(cc3)C(C)(C)C)cc2OC1

InChI:

InChI=1/C22H23NO6/c1-13(24)16-9-18-19(29-12-28-18)10-17(16)23-20(25)11-27-21(26)14-5-7-15(8-6-14)22(2,3)4/h5-10H,11-12H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.562 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -6.04999	SlogP: 3.7109	Reactive groups: 0

Topological Properties
Globularity: 0.0298449	Sterimol/B1: 2.56049	Sterimol/B2: 2.59658	Sterimol/B3: 4.58177
Sterimol/B4: 8.74167	Sterimol/L: 19.1334

Surface and Volume Properties
Accessible surface: 674.598	Positive charged surface: 434.884	Negative charged surface: 239.714	Volume: 373.875
Hydrophobic surface: 466.191	Hydrophilic surface: 208.407

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.