MMsINC Database Search


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MMsINC code: MMs01067532

Type: Neutral
Formula: C₂₂H₂₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H29NO6/c1-25-17-8-6-15(12-18(17)26-2)10-11-23-21(24)9-7-16-13-19(27-3)22(29-5)20(14-16)28-4/h6,8,12-14H,7,9-11H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.449 kcal/mol

Physical Properties
Molecular Weight: 403.475 g/mol	logS: -3.55567	SlogP: 3.02104	Reactive groups: 0

Topological Properties
Globularity: 0.018729	Sterimol/B1: 2.48204	Sterimol/B2: 4.15719	Sterimol/B3: 4.20328
Sterimol/B4: 7.64794	Sterimol/L: 22.9536

Surface and Volume Properties
Accessible surface: 756.585	Positive charged surface: 626.26	Negative charged surface: 130.325	Volume: 398.75
Hydrophobic surface: 668.721	Hydrophilic surface: 87.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.