MMsINC Database Search


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MMsINC code: MMs02579959

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1c2c(nc1CC(=O)c1ccc(OCCC)cc1)cccc2

InChI:

InChI=1/C18H17NO3/c1-2-11-21-14-9-7-13(8-10-14)16(20)12-18-19-15-5-3-4-6-17(15)22-18/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5915 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.56035	SlogP: 4.04197	Reactive groups: 0

Topological Properties
Globularity: 0.0280155	Sterimol/B1: 2.06396	Sterimol/B2: 3.95504	Sterimol/B3: 3.95838
Sterimol/B4: 5.70355	Sterimol/L: 20.1668

Surface and Volume Properties
Accessible surface: 577.137	Positive charged surface: 351.46	Negative charged surface: 225.677	Volume: 290.375
Hydrophobic surface: 475.91	Hydrophilic surface: 101.227

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.