MMsINC Database Search


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MMsINC code: MMs01557253

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C17H19NO3/c1-11-6-5-7-14(8-11)17(20)21-10-16(19)15-9-12(2)18(4)13(15)3/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5627 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.30379	SlogP: 3.34926	Reactive groups: 0

Topological Properties
Globularity: 0.00858491	Sterimol/B1: 2.50886	Sterimol/B2: 2.5127	Sterimol/B3: 3.49043
Sterimol/B4: 5.63206	Sterimol/L: 17.8575

Surface and Volume Properties
Accessible surface: 562.457	Positive charged surface: 352.2	Negative charged surface: 210.257	Volume: 294.25
Hydrophobic surface: 482.297	Hydrophilic surface: 80.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.