MMsINC Database Search


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MMsINC code: MMs02521661

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C16H15NO4/c1-11(2)20-15(18)12-5-7-14(8-6-12)21-16(19)13-4-3-9-17-10-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7181 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.27695	SlogP: 2.866	Reactive groups: 0

Topological Properties
Globularity: 0.0430362	Sterimol/B1: 2.57857	Sterimol/B2: 3.66664	Sterimol/B3: 3.90969
Sterimol/B4: 4.59375	Sterimol/L: 18.4634

Surface and Volume Properties
Accessible surface: 555.671	Positive charged surface: 352.903	Negative charged surface: 202.768	Volume: 272.375
Hydrophobic surface: 434.539	Hydrophilic surface: 121.132

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.