MMsINC Database Search


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MMsINC code: MMs01738756

Type: Neutral
Formula: C₂₀H₂₉NO₄

SMILES:

O1N=C(CC1C(OCC)=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C20H29NO4/c1-8-24-18(23)16-11-15(21-25-16)12-9-13(19(2,3)4)17(22)14(10-12)20(5,6)7/h9-10,16,22H,8,11H2,1-7H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.942 kcal/mol

Physical Properties
Molecular Weight: 347.455 g/mol	logS: -5.73379	SlogP: 4.0433	Reactive groups: 0

Topological Properties
Globularity: 0.0576971	Sterimol/B1: 3.57113	Sterimol/B2: 3.74195	Sterimol/B3: 5.1353
Sterimol/B4: 6.20912	Sterimol/L: 17.1193

Surface and Volume Properties
Accessible surface: 631.919	Positive charged surface: 419.177	Negative charged surface: 212.741	Volume: 351.875
Hydrophobic surface: 409.35	Hydrophilic surface: 222.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.