MMsINC Database Search


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MMsINC code: MMs01795231

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2)C(=CC1=O)C

InChI:

InChI=1/C22H19NO4/c1-13-10-21(25)27-20-11-15(8-9-16(13)20)26-12-19(24)22-14(2)23(3)18-7-5-4-6-17(18)22/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.781 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.74833	SlogP: 4.42992	Reactive groups: 0

Topological Properties
Globularity: 0.00638489	Sterimol/B1: 2.37872	Sterimol/B2: 2.52248	Sterimol/B3: 3.77708
Sterimol/B4: 6.80781	Sterimol/L: 17.9234

Surface and Volume Properties
Accessible surface: 615.564	Positive charged surface: 343.412	Negative charged surface: 266.34	Volume: 344
Hydrophobic surface: 504.38	Hydrophilic surface: 111.184

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.