MMsINC Database Search


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MMsINC code: MMs00872786

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)c1ccc(OC)cc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.746 kcal/mol

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

Topological Properties
Globularity: 0.0545311	Sterimol/B1: 2.1716	Sterimol/B2: 2.5231	Sterimol/B3: 5.21315
Sterimol/B4: 10.2962	Sterimol/L: 18.4476

Surface and Volume Properties
Accessible surface: 673.237	Positive charged surface: 435.454	Negative charged surface: 231.532	Volume: 352.5
Hydrophobic surface: 569.278	Hydrophilic surface: 103.959

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.