MMsINC Database Search


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MMsINC code: MMs01686727

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CCC(=O)Nc1ccc(OC)cc1)c1ccccc1OCC

InChI:

InChI=1/C18H21NO4/c1-3-22-16-6-4-5-7-17(16)23-13-12-18(20)19-14-8-10-15(21-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5948 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.74158	SlogP: 3.5015	Reactive groups: 0

Topological Properties
Globularity: 0.013523	Sterimol/B1: 1.969	Sterimol/B2: 2.84015	Sterimol/B3: 3.11255
Sterimol/B4: 8.44243	Sterimol/L: 20.0487

Surface and Volume Properties
Accessible surface: 619.46	Positive charged surface: 431.871	Negative charged surface: 187.589	Volume: 313.75
Hydrophobic surface: 531.058	Hydrophilic surface: 88.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.