MMsINC Database Search


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MMsINC code: MMs00696305

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCCC(=O)Nc1ccc(OC)cc1)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO3/c1-14-5-3-6-17(13-14)22-12-4-7-18(20)19-15-8-10-16(21-2)11-9-15/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)=79.2949 kcal/mol

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

Topological Properties
Globularity: 0.01238	Sterimol/B1: 2.3292	Sterimol/B2: 2.72567	Sterimol/B3: 3.25595
Sterimol/B4: 5.80384	Sterimol/L: 21.4545

Surface and Volume Properties
Accessible surface: 603.714	Positive charged surface: 409.86	Negative charged surface: 193.854	Volume: 303.75
Hydrophobic surface: 544.036	Hydrophilic surface: 59.678

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.