MMsINC Database Search


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MMsINC code: MMs01386988

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1cc(ccc1OCCC)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9598 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.31182	SlogP: 4.1264	Reactive groups: 0

Topological Properties
Globularity: 0.0183056	Sterimol/B1: 2.06477	Sterimol/B2: 2.65142	Sterimol/B3: 2.8071
Sterimol/B4: 9.9352	Sterimol/L: 18.3086

Surface and Volume Properties
Accessible surface: 604.736	Positive charged surface: 395.982	Negative charged surface: 208.754	Volume: 303.125
Hydrophobic surface: 509.811	Hydrophilic surface: 94.925

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.