MMsINC Database Search


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MMsINC code: MMs00609164

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C12CC(=O)C(CC1)(C)C2(C)C

InChI:

InChI=1/C19H23NO4/c1-17(2)18(3)6-7-19(17,9-15(18)21)16(22)20-10-12-4-5-13-14(8-12)24-11-23-13/h4-5,8H,6-7,9-11H2,1-3H3,(H,20,22)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.617 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.2221	SlogP: 3.0834	Reactive groups: 0

Topological Properties
Globularity: 0.0966684	Sterimol/B1: 2.17658	Sterimol/B2: 3.86539	Sterimol/B3: 4.05225
Sterimol/B4: 6.61188	Sterimol/L: 16.5891

Surface and Volume Properties
Accessible surface: 563.307	Positive charged surface: 368.416	Negative charged surface: 194.89	Volume: 317.875
Hydrophobic surface: 397.958	Hydrophilic surface: 165.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.