MMsINC Database Search


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MMsINC code: MMs03070429

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C)c1ccc(OC)cc1-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O

InChI:

InChI=1/C22H25NO5/c1-4-5-10-28-15-6-8-19-16(12-15)17(13-21(24)25)22(23-19)18-11-14(26-2)7-9-20(18)27-3/h6-9,11-12,23H,4-5,10,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6311 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.29617	SlogP: 4.65807	Reactive groups: 0

Topological Properties
Globularity: 0.0415219	Sterimol/B1: 3.39716	Sterimol/B2: 4.17763	Sterimol/B3: 4.98241
Sterimol/B4: 5.78363	Sterimol/L: 20.7519

Surface and Volume Properties
Accessible surface: 673.354	Positive charged surface: 489.091	Negative charged surface: 180.715	Volume: 373.625
Hydrophobic surface: 545.911	Hydrophilic surface: 127.443

Pharmacophoric Properties
Hydrogen bond donors: 3	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.