MMsINC Database Search


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MMsINC code: MMs01579011

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H21NO5/c1-12-9-13(2)18(14(3)10-12)20(24)26-11-17(22)21-16-7-5-15(6-8-16)19(23)25-4/h5-10H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.665 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.56653	SlogP: 3.19396	Reactive groups: 0

Topological Properties
Globularity: 0.0630747	Sterimol/B1: 2.93475	Sterimol/B2: 3.55785	Sterimol/B3: 5.58938
Sterimol/B4: 6.66512	Sterimol/L: 20.0253

Surface and Volume Properties
Accessible surface: 657.728	Positive charged surface: 416.128	Negative charged surface: 241.6	Volume: 342.625
Hydrophobic surface: 544.002	Hydrophilic surface: 113.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.