MMsINC Database Search


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MMsINC code: MMs01116661

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

o1cccc1\C=C(\NC(=O)\C=C\c1ccccc1)/C(OCCCC)=O

InChI:

InChI=1/C20H21NO4/c1-2-3-13-25-20(23)18(15-17-10-7-14-24-17)21-19(22)12-11-16-8-5-4-6-9-16/h4-12,14-15H,2-3,13H2,1H3,(H,21,22)/b12-11+,18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2803 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.58004	SlogP: 3.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0267072	Sterimol/B1: 2.99386	Sterimol/B2: 3.11776	Sterimol/B3: 3.30534
Sterimol/B4: 9.50762	Sterimol/L: 19.8143

Surface and Volume Properties
Accessible surface: 663.185	Positive charged surface: 389.645	Negative charged surface: 273.541	Volume: 339
Hydrophobic surface: 574.112	Hydrophilic surface: 89.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.