MMsINC Database Search


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MMsINC code: MMs00116627

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(-n2c(C)c(C(=O)C)c(C(=O)C)c2C)ccc1OC

InChI:

InChI=1/C18H21NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)14-7-8-15(22-5)16(9-14)23-6/h7-9H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.867 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.89805	SlogP: 3.51654	Reactive groups: 0

Topological Properties
Globularity: 0.120821	Sterimol/B1: 2.52617	Sterimol/B2: 2.6996	Sterimol/B3: 5.21532
Sterimol/B4: 7.31533	Sterimol/L: 15.2032

Surface and Volume Properties
Accessible surface: 572.916	Positive charged surface: 391.801	Negative charged surface: 181.114	Volume: 315
Hydrophobic surface: 487.107	Hydrophilic surface: 85.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.