MMsINC Database Search


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MMsINC code: MMs00854223

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

Oc1c2c(c3n(CC(C)C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5434 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.8378	SlogP: 4.90762	Reactive groups: 0

Topological Properties
Globularity: 0.0784994	Sterimol/B1: 2.23501	Sterimol/B2: 4.68184	Sterimol/B3: 5.65337
Sterimol/B4: 6.06418	Sterimol/L: 15.1664

Surface and Volume Properties
Accessible surface: 581.607	Positive charged surface: 359.455	Negative charged surface: 206.32	Volume: 325.75
Hydrophobic surface: 441.51	Hydrophilic surface: 140.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.