MMsINC Database Search


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MMsINC code: MMs00860764

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)C#Cc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H19NO4/c1-4-26-22(25)21-15(2)23(3)19-12-11-17(14-18(19)21)27-20(24)13-10-16-8-6-5-7-9-16/h5-9,11-12,14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7802 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.63342	SlogP: 3.97973	Reactive groups: 0

Topological Properties
Globularity: 0.0429443	Sterimol/B1: 2.52971	Sterimol/B2: 2.58206	Sterimol/B3: 4.82003
Sterimol/B4: 10.2781	Sterimol/L: 19.0322

Surface and Volume Properties
Accessible surface: 685.533	Positive charged surface: 385.072	Negative charged surface: 294.676	Volume: 356.625
Hydrophobic surface: 579.653	Hydrophilic surface: 105.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.