MMsINC Database Search


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MMsINC code: MMs00872892

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)c1cc(OC)ccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H21NO5/c1-5-26-21(24)19-13(2)22(3)18-10-9-16(12-17(18)19)27-20(23)14-7-6-8-15(11-14)25-4/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.832 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.75556	SlogP: 4.25042	Reactive groups: 0

Topological Properties
Globularity: 0.061584	Sterimol/B1: 2.54135	Sterimol/B2: 3.07297	Sterimol/B3: 4.92325
Sterimol/B4: 10.2212	Sterimol/L: 17.6345

Surface and Volume Properties
Accessible surface: 677.484	Positive charged surface: 438.401	Negative charged surface: 232.831	Volume: 353.875
Hydrophobic surface: 572.51	Hydrophilic surface: 104.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.