MMsINC Database Search


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MMsINC code: MMs00365215

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(CC=C)C3=O

InChI:

InChI=1/C17H15NO3/c1-2-7-18-16(20)14-11-8-12(19)13(15(14)17(18)21)10-6-4-3-5-9(10)11/h2-6,11,13-15H,1,7-8H2/t11-,13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9396 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -2.32693	SlogP: 1.6274	Reactive groups: 0

Topological Properties
Globularity: 0.340211	Sterimol/B1: 3.7043	Sterimol/B2: 3.95505	Sterimol/B3: 4.46905
Sterimol/B4: 5.06032	Sterimol/L: 11.8391

Surface and Volume Properties
Accessible surface: 454.156	Positive charged surface: 275.9	Negative charged surface: 178.256	Volume: 262.625
Hydrophobic surface: 301.043	Hydrophilic surface: 153.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.