MMsINC Database Search


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MMsINC code: MMs02827485

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1CC1COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H19NO4/c1-4-19-16(18)15-10(2)17(3)14-6-5-11(7-13(14)15)20-8-12-9-21-12/h5-7,12H,4,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0639 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.93298	SlogP: 2.80022	Reactive groups: 1

Topological Properties
Globularity: 0.0382906	Sterimol/B1: 2.10963	Sterimol/B2: 2.36577	Sterimol/B3: 4.70106
Sterimol/B4: 9.53208	Sterimol/L: 15.3859

Surface and Volume Properties
Accessible surface: 565.315	Positive charged surface: 351.563	Negative charged surface: 207.999	Volume: 284.875
Hydrophobic surface: 468.141	Hydrophilic surface: 97.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.