MMsINC Database Search


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MMsINC code: MMs01401097

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)=104.375 kcal/mol

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

Topological Properties
Globularity: 0.0977705	Sterimol/B1: 3.67821	Sterimol/B2: 3.74075	Sterimol/B3: 3.89365
Sterimol/B4: 11.0038	Sterimol/L: 15.6996

Surface and Volume Properties
Accessible surface: 630.612	Positive charged surface: 424.443	Negative charged surface: 206.169	Volume: 341.625
Hydrophobic surface: 497.56	Hydrophilic surface: 133.052

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.