MMsINC Database Search


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MMsINC code: MMs01465797

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCC)c1ccc(cc1OC)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H21NO3/c1-3-11-22-16-10-9-15(12-17(16)21-2)18(20)19-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0241 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.92865	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0397702	Sterimol/B1: 1.969	Sterimol/B2: 3.61844	Sterimol/B3: 3.61958
Sterimol/B4: 9.35833	Sterimol/L: 16.9856

Surface and Volume Properties
Accessible surface: 600.795	Positive charged surface: 408.39	Negative charged surface: 192.405	Volume: 306.25
Hydrophobic surface: 517.813	Hydrophilic surface: 82.982

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.