MMsINC Database Search


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MMsINC code: MMs02202654

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C(=O)c1ccc(OCCCCC)cc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9469 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.8506	SlogP: 3.8698	Reactive groups: 0

Topological Properties
Globularity: 0.0223504	Sterimol/B1: 2.17533	Sterimol/B2: 3.29076	Sterimol/B3: 3.63988
Sterimol/B4: 6.19414	Sterimol/L: 20.7064

Surface and Volume Properties
Accessible surface: 584.401	Positive charged surface: 404.422	Negative charged surface: 179.979	Volume: 289.375
Hydrophobic surface: 506.688	Hydrophilic surface: 77.713

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.