MMsINC Database Search


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MMsINC code: MMs01599071

Type: Neutral
Formula: C₂₂H₂₉NO₆

SMILES:

O(CC)c1cc(ccc1OC)C(OCC(=O)c1cc(n(C(COC)C)c1C)C)=O

InChI:

InChI=1/C22H29NO6/c1-7-28-21-11-17(8-9-20(21)27-6)22(25)29-13-19(24)18-10-14(2)23(16(18)4)15(3)12-26-5/h8-11,15H,7,12-13H2,1-6H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.574 kcal/mol

Physical Properties
Molecular Weight: 403.475 g/mol	logS: -3.72769	SlogP: 3.85484	Reactive groups: 0

Topological Properties
Globularity: 0.0257112	Sterimol/B1: 2.56734	Sterimol/B2: 3.95035	Sterimol/B3: 4.43407
Sterimol/B4: 8.23776	Sterimol/L: 21.9014

Surface and Volume Properties
Accessible surface: 737.635	Positive charged surface: 531.853	Negative charged surface: 205.781	Volume: 402.75
Hydrophobic surface: 603.847	Hydrophilic surface: 133.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.