MMsINC Database Search


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MMsINC code: MMs00750771

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H21NO3/c1-3-4-13-22-15-11-9-14(10-12-15)18(20)19-16-7-5-6-8-17(16)21-2/h5-12H,3-4,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4365 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.49983	SlogP: 4.1264	Reactive groups: 0

Topological Properties
Globularity: 0.01463	Sterimol/B1: 2.66006	Sterimol/B2: 3.0463	Sterimol/B3: 4.49561
Sterimol/B4: 5.86406	Sterimol/L: 19.3291

Surface and Volume Properties
Accessible surface: 596.729	Positive charged surface: 405.933	Negative charged surface: 190.796	Volume: 303
Hydrophobic surface: 525.245	Hydrophilic surface: 71.484

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.