MMsINC Database Search


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MMsINC code: MMs01401098

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCC)c1cc(OCCC)ccc1\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C21H23NO3/c1-3-11-24-16-10-9-15(20(14-16)25-12-4-2)13-18-17-7-5-6-8-19(17)22-21(18)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8186 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.1514	SlogP: 4.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0384982	Sterimol/B1: 2.12977	Sterimol/B2: 2.91225	Sterimol/B3: 3.27983
Sterimol/B4: 11.2886	Sterimol/L: 18.2573

Surface and Volume Properties
Accessible surface: 642.735	Positive charged surface: 436.882	Negative charged surface: 205.853	Volume: 342.125
Hydrophobic surface: 529.209	Hydrophilic surface: 113.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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.