MMsINC Database Search


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MMsINC code: MMs00536935

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(=O)C(C(OCC)=O)=CNc1cc(cc(c1)C)C)CC

InChI:

InChI=1/C16H21NO4/c1-5-20-15(18)14(16(19)21-6-2)10-17-13-8-11(3)7-12(4)9-13/h7-10,17H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7089 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.8821	SlogP: 2.72544	Reactive groups: 0

Topological Properties
Globularity: 0.0132885	Sterimol/B1: 2.38801	Sterimol/B2: 2.75149	Sterimol/B3: 2.87737
Sterimol/B4: 7.19445	Sterimol/L: 15.8995

Surface and Volume Properties
Accessible surface: 583.532	Positive charged surface: 387.895	Negative charged surface: 195.637	Volume: 295.625
Hydrophobic surface: 469.192	Hydrophilic surface: 114.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.