MMsINC Database Search


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MMsINC code: MMs00160386

Type: Neutral
Formula: C₂₃H₂₆N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCC(CC1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C23H26N2O6/c1-29-17-12-16(13-18(14-17)30-2)22(27)25-10-8-15(9-11-25)21(26)24-20-7-5-4-6-19(20)23(28)31-3/h4-7,12-15H,8-11H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.077 kcal/mol

Physical Properties
Molecular Weight: 426.469 g/mol	logS: -4.2128	SlogP: 2.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0712772	Sterimol/B1: 2.50253	Sterimol/B2: 4.04023	Sterimol/B3: 6.50976
Sterimol/B4: 7.33852	Sterimol/L: 19.7883

Surface and Volume Properties
Accessible surface: 719.16	Positive charged surface: 537.728	Negative charged surface: 181.432	Volume: 397.75
Hydrophobic surface: 614.123	Hydrophilic surface: 105.037

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.