MMsINC Database Search


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MMsINC code: MMs01213943

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OC)=O)c1ccccc1

InChI:

InChI=1/C17H19NO4/c1-11-15(12(2)18(3)16(11)17(20)21-4)14(19)10-22-13-8-6-5-7-9-13/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0888 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.88025	SlogP: 3.04944	Reactive groups: 0

Topological Properties
Globularity: 0.0759018	Sterimol/B1: 2.10088	Sterimol/B2: 3.34007	Sterimol/B3: 5.31205
Sterimol/B4: 7.27997	Sterimol/L: 17.5115

Surface and Volume Properties
Accessible surface: 569.027	Positive charged surface: 372.658	Negative charged surface: 196.369	Volume: 297.125
Hydrophobic surface: 491.03	Hydrophilic surface: 77.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.