MMsINC Database Search


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MMsINC code: MMs00655030

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O1CCN(CC1)C(=O)c1c2c(ccc1OCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4052 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.97197	SlogP: 2.7109	Reactive groups: 0

Topological Properties
Globularity: 0.149409	Sterimol/B1: 3.87546	Sterimol/B2: 4.44764	Sterimol/B3: 4.59048
Sterimol/B4: 7.62273	Sterimol/L: 12.6099

Surface and Volume Properties
Accessible surface: 516.821	Positive charged surface: 355.402	Negative charged surface: 154.15	Volume: 280.75
Hydrophobic surface: 452.044	Hydrophilic surface: 64.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.