MMsINC Database Search


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MMsINC code: MMs02660203

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O1C2=C(CCC1(C)C)C(=O)Nc1c2cccc1OC

InChI:

InChI=1/C15H17NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(18-3)12(9)16-14(10)17/h4-6H,7-8H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1902 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.24852	SlogP: 2.9474	Reactive groups: 0

Topological Properties
Globularity: 0.058898	Sterimol/B1: 2.01407	Sterimol/B2: 4.51539	Sterimol/B3: 4.81045
Sterimol/B4: 5.44338	Sterimol/L: 14.1056

Surface and Volume Properties
Accessible surface: 462.625	Positive charged surface: 331.481	Negative charged surface: 131.143	Volume: 249.25
Hydrophobic surface: 357.979	Hydrophilic surface: 104.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.