MMsINC Database Search


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MMsINC code: MMs00342730

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC)c1cc(ccc1O)C1C2=C(NC(=O)C1)CC(CC2=O)(C)C

InChI:

InChI=1/C19H23NO4/c1-4-24-16-7-11(5-6-14(16)21)12-8-17(23)20-13-9-19(2,3)10-15(22)18(12)13/h5-7,12,21H,4,8-10H2,1-3H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1174 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.57064	SlogP: 3.0376	Reactive groups: 1

Topological Properties
Globularity: 0.197296	Sterimol/B1: 2.80821	Sterimol/B2: 3.54715	Sterimol/B3: 5.50326
Sterimol/B4: 7.57435	Sterimol/L: 14.9741

Surface and Volume Properties
Accessible surface: 558.297	Positive charged surface: 377.186	Negative charged surface: 181.11	Volume: 315.625
Hydrophobic surface: 358.901	Hydrophilic surface: 199.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.