MMsINC Database Search


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MMsINC code: MMs01655281

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)c1ccc(cc1)CCCNC(=O)C)=O

InChI:

InChI=1/C22H25NO6/c1-15(24)23-13-5-6-16-9-11-17(12-10-16)18(25)14-29-22(26)21-19(27-2)7-4-8-20(21)28-3/h4,7-12H,5-6,13-14H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.87 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -4.38335	SlogP: 2.81217	Reactive groups: 0

Topological Properties
Globularity: 0.0247686	Sterimol/B1: 3.45209	Sterimol/B2: 4.12322	Sterimol/B3: 4.48835
Sterimol/B4: 7.58485	Sterimol/L: 22.957

Surface and Volume Properties
Accessible surface: 741.877	Positive charged surface: 503.162	Negative charged surface: 238.715	Volume: 385.375
Hydrophobic surface: 606.12	Hydrophilic surface: 135.757

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.