MMsINC Database Search


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MMsINC code: MMs00730795

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C18H17NO3/c20-18(14-5-6-16-17(11-14)22-10-9-21-16)19-8-7-13-3-1-2-4-15(13)12-19/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4319 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.62639	SlogP: 2.92267	Reactive groups: 0

Topological Properties
Globularity: 0.0753504	Sterimol/B1: 2.89232	Sterimol/B2: 3.23458	Sterimol/B3: 4.38752
Sterimol/B4: 7.21676	Sterimol/L: 14.7232

Surface and Volume Properties
Accessible surface: 526.296	Positive charged surface: 349.319	Negative charged surface: 176.977	Volume: 281.25
Hydrophobic surface: 471.557	Hydrophilic surface: 54.739

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.