MMsINC Database Search


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MMsINC code: MMs01260226

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CCC(=O)Nc1cc(OC)c(OC)cc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0439 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.57484	SlogP: 3.41982	Reactive groups: 0

Topological Properties
Globularity: 0.0197168	Sterimol/B1: 2.54026	Sterimol/B2: 2.83675	Sterimol/B3: 3.5626
Sterimol/B4: 6.63958	Sterimol/L: 18.3418

Surface and Volume Properties
Accessible surface: 606.114	Positive charged surface: 438.328	Negative charged surface: 167.786	Volume: 313
Hydrophobic surface: 545.049	Hydrophilic surface: 61.065

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.