MMsINC Database Search


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MMsINC code: MMs03423188

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CCC)c1ccc(cc1)C(O\N=C(\C)/c1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H23NO3/c1-5-12-23-19-10-8-17(9-11-19)20(22)24-21-16(4)18-7-6-14(2)15(3)13-18/h6-11,13H,5,12H2,1-4H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.039 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.51558	SlogP: 4.67324	Reactive groups: 0

Topological Properties
Globularity: 0.032694	Sterimol/B1: 3.08767	Sterimol/B2: 3.14752	Sterimol/B3: 3.63895
Sterimol/B4: 8.50267	Sterimol/L: 16.6733

Surface and Volume Properties
Accessible surface: 630.674	Positive charged surface: 393.28	Negative charged surface: 237.394	Volume: 335.125
Hydrophobic surface: 543.901	Hydrophilic surface: 86.773

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.