MMsINC Database Search


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MMsINC code: MMs01482978

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C16H15NO4/c1-11-4-2-6-13(8-11)17-15(19)10-21-16(20)12-5-3-7-14(18)9-12/h2-9,18H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8866 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.87501	SlogP: 2.49612	Reactive groups: 0

Topological Properties
Globularity: 0.0169564	Sterimol/B1: 2.23819	Sterimol/B2: 3.41053	Sterimol/B3: 3.69805
Sterimol/B4: 4.91464	Sterimol/L: 18.2827

Surface and Volume Properties
Accessible surface: 543.505	Positive charged surface: 321.825	Negative charged surface: 221.68	Volume: 270.625
Hydrophobic surface: 405.935	Hydrophilic surface: 137.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.