MMsINC Database Search


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MMsINC code: MMs00701646

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O=C1N(C(=O)C2C1CC(CC2)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H19NO3/c1-10-6-7-14-15(8-10)17(21)18(16(14)20)13-5-3-4-12(9-13)11(2)19/h3-5,9-10,14-15H,6-8H2,1-2H3/t10-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0669 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.9404	SlogP: 2.8148	Reactive groups: 0

Topological Properties
Globularity: 0.0564773	Sterimol/B1: 2.42388	Sterimol/B2: 4.14041	Sterimol/B3: 4.66074
Sterimol/B4: 4.78833	Sterimol/L: 15.7718

Surface and Volume Properties
Accessible surface: 507.39	Positive charged surface: 315.427	Negative charged surface: 191.963	Volume: 276.25
Hydrophobic surface: 389.341	Hydrophilic surface: 118.049

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

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.