MMsINC Database Search


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MMsINC code: MMs01199223

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C18H21NO4/c1-5-22-18(21)17-12(2)16(13(3)19(17)4)15(20)11-23-14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0698 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.20746	SlogP: 3.43954	Reactive groups: 0

Topological Properties
Globularity: 0.0686044	Sterimol/B1: 3.51193	Sterimol/B2: 3.93775	Sterimol/B3: 5.31237
Sterimol/B4: 5.31541	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 597.515	Positive charged surface: 379.275	Negative charged surface: 218.24	Volume: 314
Hydrophobic surface: 499.131	Hydrophilic surface: 98.384

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.