MMsINC Database Search


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MMsINC code: MMs01482492

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(CC(=O)Nc1cc2c(cc1)cccc2)c1ccc(cc1OC)C(OC)=O

InChI:

InChI=1/C21H19NO5/c1-25-19-12-16(21(24)26-2)8-10-18(19)27-13-20(23)22-17-9-7-14-5-3-4-6-15(14)11-17/h3-12H,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.171 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.74168	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0147958	Sterimol/B1: 2.31342	Sterimol/B2: 2.38855	Sterimol/B3: 3.74461
Sterimol/B4: 8.15153	Sterimol/L: 21.0944

Surface and Volume Properties
Accessible surface: 652.23	Positive charged surface: 433.065	Negative charged surface: 210.949	Volume: 342.75
Hydrophobic surface: 550.382	Hydrophilic surface: 101.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.