MMsINC Database Search


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MMsINC code: MMs00147389

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc(C)c(cc1O)C

InChI:

InChI=1/C21H27NO5/c1-6-25-18-11-15(12-19(26-7-2)20(18)27-8-3)21(24)22-16-9-13(4)14(5)10-17(16)23/h9-12,23H,6-8H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.335 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -5.07353	SlogP: 4.45744	Reactive groups: 0

Topological Properties
Globularity: 0.0325055	Sterimol/B1: 2.45324	Sterimol/B2: 3.26212	Sterimol/B3: 3.37046
Sterimol/B4: 11.8321	Sterimol/L: 18.2036

Surface and Volume Properties
Accessible surface: 700.531	Positive charged surface: 490.687	Negative charged surface: 209.845	Volume: 367.875
Hydrophobic surface: 540.414	Hydrophilic surface: 160.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.