MMsINC Database Search


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MMsINC code: MMs01038528

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)C(Oc1cccc(C)c1C)C)cccc2

InChI:

InChI=1/C21H23NO5/c1-13-8-7-11-17(14(13)2)26-15(3)20(23)22-12-19(21(24)25-4)27-18-10-6-5-9-16(18)22/h5-11,15,19H,12H2,1-4H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.922 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.89469	SlogP: 3.03794	Reactive groups: 0

Topological Properties
Globularity: 0.0621089	Sterimol/B1: 2.53748	Sterimol/B2: 5.17856	Sterimol/B3: 6.07249
Sterimol/B4: 7.39364	Sterimol/L: 16.2773

Surface and Volume Properties
Accessible surface: 648.082	Positive charged surface: 413.082	Negative charged surface: 235.001	Volume: 353.375
Hydrophobic surface: 558.774	Hydrophilic surface: 89.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.