MMsINC Database Search


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MMsINC code: MMs02485242

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1N=C(C(OC(=O)C)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-12(19)20-17-15(13-8-4-2-5-9-13)18-21-16(17)14-10-6-3-7-11-14/h2-11,16-17H,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3946 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.24961	SlogP: 3.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0967759	Sterimol/B1: 2.44059	Sterimol/B2: 3.24118	Sterimol/B3: 4.44409
Sterimol/B4: 7.01191	Sterimol/L: 15.0875

Surface and Volume Properties
Accessible surface: 496.785	Positive charged surface: 273.258	Negative charged surface: 223.527	Volume: 272.625
Hydrophobic surface: 430.83	Hydrophilic surface: 65.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.