MMsINC Database Search


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MMsINC code: MMs01621790

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO3/c1-14-5-3-6-15(13-14)19-18(20)7-4-12-22-17-10-8-16(21-2)9-11-17/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7121 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.03968	SlogP: 3.80132	Reactive groups: 0

Topological Properties
Globularity: 0.0128249	Sterimol/B1: 2.2291	Sterimol/B2: 2.24571	Sterimol/B3: 3.41321
Sterimol/B4: 5.66215	Sterimol/L: 21.0882

Surface and Volume Properties
Accessible surface: 597.241	Positive charged surface: 407.522	Negative charged surface: 189.72	Volume: 304.75
Hydrophobic surface: 537.965	Hydrophilic surface: 59.276

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.