MMsINC Database Search


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MMsINC code: MMs01783002

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1c2cc(OCC(=O)c3c4cc(OC)ccc4n(C)c3C)ccc2C=CC1=O

InChI:

InChI=1/C22H19NO5/c1-13-22(17-10-15(26-3)7-8-18(17)23(13)2)19(24)12-27-16-6-4-14-5-9-21(25)28-20(14)11-16/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.221 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.46831	SlogP: 4.04842	Reactive groups: 0

Topological Properties
Globularity: 0.0569424	Sterimol/B1: 2.2677	Sterimol/B2: 3.80207	Sterimol/B3: 4.4838
Sterimol/B4: 10.2168	Sterimol/L: 17.9442

Surface and Volume Properties
Accessible surface: 651.552	Positive charged surface: 393.237	Negative charged surface: 253.372	Volume: 353.5
Hydrophobic surface: 531.996	Hydrophilic surface: 119.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.