MMsINC Database Search


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MMsINC code: MMs01447385

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)Nc1ccccc1C(C)(C)C)=O

InChI:

InChI=1/C22H27NO6/c1-22(2,3)15-9-7-8-10-16(15)23-20(24)13-29-21(25)14-11-18(27-5)19(28-6)12-17(14)26-4/h7-12H,13H2,1-6H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.626 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -5.62031	SlogP: 3.8054	Reactive groups: 0

Topological Properties
Globularity: 0.0235044	Sterimol/B1: 2.82988	Sterimol/B2: 4.08919	Sterimol/B3: 4.66515
Sterimol/B4: 7.40335	Sterimol/L: 19.5959

Surface and Volume Properties
Accessible surface: 701.038	Positive charged surface: 517.283	Negative charged surface: 183.756	Volume: 385.625
Hydrophobic surface: 570.64	Hydrophilic surface: 130.398

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.