MMsINC Database Search


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MMsINC code: MMs01685763

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1CCOc2c1cc(NC(=O)c1cc3CCCc3cc1)cc2

InChI:

InChI=1/C18H17NO3/c20-18(14-5-4-12-2-1-3-13(12)10-14)19-15-6-7-16-17(11-15)22-9-8-21-16/h4-7,10-11H,1-3,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3877 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.96549	SlogP: 3.19874	Reactive groups: 0

Topological Properties
Globularity: 0.0193059	Sterimol/B1: 2.60923	Sterimol/B2: 2.96632	Sterimol/B3: 3.23491
Sterimol/B4: 5.6366	Sterimol/L: 17.7927

Surface and Volume Properties
Accessible surface: 534.378	Positive charged surface: 366.964	Negative charged surface: 167.414	Volume: 282.625
Hydrophobic surface: 478.182	Hydrophilic surface: 56.196

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.