MMsINC Database Search


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MMsINC code: MMs01498982

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)c1cc(n(CC=C)c1C)C)=O

InChI:

InChI=1/C21H19NO5/c1-4-9-22-13(2)10-16(14(22)3)18(24)12-26-21(25)20-11-17(23)15-7-5-6-8-19(15)27-20/h4-8,10-11H,1,9,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8913 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.74825	SlogP: 3.44244	Reactive groups: 1

Topological Properties
Globularity: 0.015116	Sterimol/B1: 2.26556	Sterimol/B2: 2.57398	Sterimol/B3: 4.01371
Sterimol/B4: 7.04187	Sterimol/L: 20.0934

Surface and Volume Properties
Accessible surface: 649.158	Positive charged surface: 362.684	Negative charged surface: 286.474	Volume: 347.75
Hydrophobic surface: 469.323	Hydrophilic surface: 179.835

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.