MMsINC Database Search


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MMsINC code: MMs00584884

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0788 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.51152	SlogP: 2.68487	Reactive groups: 0

Topological Properties
Globularity: 0.0428584	Sterimol/B1: 2.11426	Sterimol/B2: 3.37085	Sterimol/B3: 3.99463
Sterimol/B4: 9.34796	Sterimol/L: 18.4365

Surface and Volume Properties
Accessible surface: 607.739	Positive charged surface: 450.023	Negative charged surface: 157.716	Volume: 312
Hydrophobic surface: 544.327	Hydrophilic surface: 63.412

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.